1-butyl-2,3-dihydroindole-5-carbaldehyde;1-butyl-5-[(E)-2-nitroprop-1-enyl]-2,3-dihydroindole;1-butyl-5-(2-nitropropyl)-2,3-dihydroindole;1-butyl-5-(2-nitropropyl)-2,3-dihydroindole-7-carbaldehyde;1-butyl-5-(2-nitropropyl)-2,3-dihydroindole-7-carbonitrile;[(E)-[1-butyl-5-(2-nitropropyl)-2,3-dihydroindol-7-yl]methylideneamino] acetate;(NE)-N-[[1-butyl-5-(2-nitropropyl)-2,3-dihydroindol-7-yl]methylidene]hydroxylamine;methane

C110H154N16O17 — CID 172973835

IUPAC1-butyl-2,3-dihydroindole-5-carbaldehyde;1-butyl-5-[(E)-2-nitroprop-1-enyl]-2,3-dihydroindole;1-butyl-5-(2-nitropropyl)-2,3-dihydroindole;1-butyl-5-(2-nitropropyl)-2,3-dihydroindole-7-carbaldehyde;1-butyl-5-(2-nitropropyl)-2,3-dihydroindole-7-carbonitrile;[(E)-[1-butyl-5-(2-nitropropyl)-2,3-dihydroindol-7-yl]methylideneamino] acetate;(NE)-N-[[1-butyl-5-(2-nitropropyl)-2,3-dihydroindol-7-yl]methylidene]hydroxylamine;methane
SMILESC.CCCCN1CCc2cc(/C=C(\C)[N+](=O)[O-])ccc21.CCCCN1CCc2cc(C=O)ccc21.CCCCN1CCc2cc(CC(C)[N+](=O)[O-])cc(/C=N/O)c21.CCCCN1CCc2cc(CC(C)[N+](=O)[O-])cc(/C=N/OC(C)=O)c21.CCCCN1CCc2cc(CC(C)[N+](=O)[O-])cc(C#N)c21.CCCCN1CCc2cc(CC(C)[N+](=O)[O-])cc(C=O)c21.CCCCN1CCc2cc(CC(C)[N+](=O)[O-])ccc21
InChIInChI=1S/C18H25N3O4.C16H23N3O3.C16H21N3O2.C16H22N2O3.C15H22N2O2.C15H20N2O2.C13H17NO.CH4/c1-4-5-7-20-8-6-16-10-15(9-13(2)21(23)24)11-17(18(16)20)12-19-25-14(3)22;1-3-4-6-18-7-5-14-9-13(8-12(2)19(21)22)10-15(11-17-20)16(14)18;1-3-4-6-18-7-5-14-9-13(8-12(2)19(20)21)10-15(11-17)16(14)18;1-3-4-6-17-7-5-14-9-13(8-12(2)18(20)21)10-15(11-19)16(14)17;2*1-3-4-8-16-9-7-14-11-13(5-6-15(14)16)10-12(2)17(18)19;1-2-3-7-14-8-6-12-9-11(10-15)4-5-13(12)14;/h10-13H,4-9H2,1-3H3;9-12,20H,3-8H2,1-2H3;9-10,12H,3-8H2,1-2H3;9-12H,3-8H2,1-2H3;5-6,11-12H,3-4,7-10H2,1-2H3;5-6,10-11H,3-4,7-9H2,1-2H3;4-5,9-10H,2-3,6-8H2,1H3;1H4/b19-12+;17-11+;;;;12-10+;;
InChIKeyYFZRJNXWFCCXSL-MVMVCXEZSA-N
MW1972.54 g/mol
LogP21.46
Rot. Bonds43

About 1-butyl-2,3-dihydroindole-5-carbaldehyde;1-butyl-5-[(E)-2-nitroprop-1-enyl]-2,3-dihydroindole;1-butyl-5-(2-nitropropyl)-2,3-dihydroindole;1-butyl-5-(2-nitropropyl)-2,3-dihydroindole-7-carbaldehyde;1-butyl-5-(2-nitropropyl)-2,3-dihydroindole-7-carbonitrile;[(E)-[1-butyl-5-(2-nitropropyl)-2,3-dihydroindol-7-yl]methylideneamino] acetate;(NE)-N-[[1-butyl-5-(2-nitropropyl)-2,3-dihydroindol-7-yl]methylidene]hydroxylamine;methane

1-butyl-2,3-dihydroindole-5-carbaldehyde;1-butyl-5-[(E)-2-nitroprop-1-enyl]-2,3-dihydroindole;1-butyl-5-(2-nitropropyl)-2,3-dihydroindole;1-butyl-5-(2-nitropropyl)-2,3-dihydroindole-7-carbaldehyde;1-butyl-5-(2-nitropropyl)-2,3-dihydroindole-7-carbonitrile;[(E)-[1-butyl-5-(2-nitropropyl)-2,3-dihydroindol-7-yl]methylideneamino] acetate;(NE)-N-[[1-butyl-5-(2-nitropropyl)-2,3-dihydroindol-7-yl]methylidene]hydroxylamine;methane (PubChem CID 172973835) has the molecular formula C110H154N16O17 and a molecular weight of 1972.54 g/mol. Its IUPAC name is 1-butyl-2,3-dihydroindole-5-carbaldehyde;1-butyl-5-[(E)-2-nitroprop-1-enyl]-2,3-dihydroindole;1-butyl-5-(2-nitropropyl)-2,3-dihydroindole;1-butyl-5-(2-nitropropyl)-2,3-dihydroindole-7-carbaldehyde;1-butyl-5-(2-nitropropyl)-2,3-dihydroindole-7-carbonitrile;[(E)-[1-butyl-5-(2-nitropropyl)-2,3-dihydroindol-7-yl]methylideneamino] acetate;(NE)-N-[[1-butyl-5-(2-nitropropyl)-2,3-dihydroindol-7-yl]methylidene]hydroxylamine;methane.

Molecular Properties

Compound Name1-butyl-2,3-dihydroindole-5-carbaldehyde;1-butyl-5-[(E)-2-nitroprop-1-enyl]-2,3-dihydroindole;1-butyl-5-(2-nitropropyl)-2,3-dihydroindole;1-butyl-5-(2-nitropropyl)-2,3-dihydroindole-7-carbaldehyde;1-butyl-5-(2-nitropropyl)-2,3-dihydroindole-7-carbonitrile;[(E)-[1-butyl-5-(2-nitropropyl)-2,3-dihydroindol-7-yl]methylideneamino] acetate;(NE)-N-[[1-butyl-5-(2-nitropropyl)-2,3-dihydroindol-7-yl]methylidene]hydroxylamine;methane
PubChem CID172973835
Molecular FormulaC110H154N16O17
Molecular Weight1972.54 g/mol
Exact Mass1971.17
IUPAC Name1-butyl-2,3-dihydroindole-5-carbaldehyde;1-butyl-5-[(E)-2-nitroprop-1-enyl]-2,3-dihydroindole;1-butyl-5-(2-nitropropyl)-2,3-dihydroindole;1-butyl-5-(2-nitropropyl)-2,3-dihydroindole-7-carbaldehyde;1-butyl-5-(2-nitropropyl)-2,3-dihydroindole-7-carbonitrile;[(E)-[1-butyl-5-(2-nitropropyl)-2,3-dihydroindol-7-yl]methylideneamino] acetate;(NE)-N-[[1-butyl-5-(2-nitropropyl)-2,3-dihydroindol-7-yl]methylidene]hydroxylamine;methane
SMILESC.CCCCN1CCc2cc(/C=C(\C)[N+](=O)[O-])ccc21.CCCCN1CCc2cc(C=O)ccc21.CCCCN1CCc2cc(CC(C)[N+](=O)[O-])cc(/C=N/O)c21.CCCCN1CCc2cc(CC(C)[N+](=O)[O-])cc(/C=N/OC(C)=O)c21.CCCCN1CCc2cc(CC(C)[N+](=O)[O-])cc(C#N)c21.CCCCN1CCc2cc(CC(C)[N+](=O)[O-])cc(C=O)c21.CCCCN1CCc2cc(CC(C)[N+](=O)[O-])ccc21
InChIInChI=1S/C18H25N3O4.C16H23N3O3.C16H21N3O2.C16H22N2O3.C15H22N2O2.C15H20N2O2.C13H17NO.CH4/c1-4-5-7-20-8-6-16-10-15(9-13(2)21(23)24)11-17(18(16)20)12-19-25-14(3)22;1-3-4-6-18-7-5-14-9-13(8-12(2)19(21)22)10-15(11-17-20)16(14)18;1-3-4-6-18-7-5-14-9-13(8-12(2)19(20)21)10-15(11-17)16(14)18;1-3-4-6-17-7-5-14-9-13(8-12(2)18(20)21)10-15(11-19)16(14)17;2*1-3-4-8-16-9-7-14-11-13(5-6-15(14)16)10-12(2)17(18)19;1-2-3-7-14-8-6-12-9-11(10-15)4-5-13(12)14;/h10-13H,4-9H2,1-3H3;9-12,20H,3-8H2,1-2H3;9-10,12H,3-8H2,1-2H3;9-12H,3-8H2,1-2H3;5-6,11-12H,3-4,7-10H2,1-2H3;5-6,10-11H,3-4,7-9H2,1-2H3;4-5,9-10H,2-3,6-8H2,1H3;1H4/b19-12+;17-11+;;;;12-10+;;
InChIKeyYFZRJNXWFCCXSL-MVMVCXEZSA-N
XLogP21.46
TPSA410.70 Ų
H-Bond Donors1
H-Bond Acceptors27
Rotatable Bonds43
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001972.54
LogP ≤ 521.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

Analyze 1-butyl-2,3-dihydroindole-5-carbaldehyde;1-butyl-5-[(E)-2-nitroprop-1-enyl]-2,3-dihydroindole;1-butyl-5-(2-nitropropyl)-2,3-dihydroindole;1-butyl-5-(2-nitropropyl)-2,3-dihydroindole-7-carbaldehyde;1-butyl-5-(2-nitropropyl)-2,3-dihydroindole-7-carbonitrile;[(E)-[1-butyl-5-(2-nitropropyl)-2,3-dihydroindol-7-yl]methylideneamino] acetate;(NE)-N-[[1-butyl-5-(2-nitropropyl)-2,3-dihydroindol-7-yl]methylidene]hydroxylamine;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2,3-dihydroindole-5-carbaldehyde;1-butyl-5-[(E)-2-nitroprop-1-enyl]-2,3-dihydroindole;1-butyl-5-(2-nitropropyl)-2,3-dihydroindole;1-butyl-5-(2-nitropropyl)-2,3-dihydroindole-7-carbaldehyde;1-butyl-5-(2-nitropropyl)-2,3-dihydroindole-7-carbonitrile;[(E)-[1-butyl-5-(2-nitropropyl)-2,3-dihydroindol-7-yl]methylideneamino] acetate;(NE)-N-[[1-butyl-5-(2-nitropropyl)-2,3-dihydroindol-7-yl]methylidene]hydroxylamine;methane?
The IUPAC name of 1-butyl-2,3-dihydroindole-5-carbaldehyde;1-butyl-5-[(E)-2-nitroprop-1-enyl]-2,3-dihydroindole;1-butyl-5-(2-nitropropyl)-2,3-dihydroindole;1-butyl-5-(2-nitropropyl)-2,3-dihydroindole-7-carbaldehyde;1-butyl-5-(2-nitropropyl)-2,3-dihydroindole-7-carbonitrile;[(E)-[1-butyl-5-(2-nitropropyl)-2,3-dihydroindol-7-yl]methylideneamino] acetate;(NE)-N-[[1-butyl-5-(2-nitropropyl)-2,3-dihydroindol-7-yl]methylidene]hydroxylamine;methane (CID 172973835) is 1-butyl-2,3-dihydroindole-5-carbaldehyde;1-butyl-5-[(E)-2-nitroprop-1-enyl]-2,3-dihydroindole;1-butyl-5-(2-nitropropyl)-2,3-dihydroindole;1-butyl-5-(2-nitropropyl)-2,3-dihydroindole-7-carbaldehyde;1-butyl-5-(2-nitropropyl)-2,3-dihydroindole-7-carbonitrile;[(E)-[1-butyl-5-(2-nitropropyl)-2,3-dihydroindol-7-yl]methylideneamino] acetate;(NE)-N-[[1-butyl-5-(2-nitropropyl)-2,3-dihydroindol-7-yl]methylidene]hydroxylamine;methane.
What is the SMILES notation for 1-butyl-2,3-dihydroindole-5-carbaldehyde;1-butyl-5-[(E)-2-nitroprop-1-enyl]-2,3-dihydroindole;1-butyl-5-(2-nitropropyl)-2,3-dihydroindole;1-butyl-5-(2-nitropropyl)-2,3-dihydroindole-7-carbaldehyde;1-butyl-5-(2-nitropropyl)-2,3-dihydroindole-7-carbonitrile;[(E)-[1-butyl-5-(2-nitropropyl)-2,3-dihydroindol-7-yl]methylideneamino] acetate;(NE)-N-[[1-butyl-5-(2-nitropropyl)-2,3-dihydroindol-7-yl]methylidene]hydroxylamine;methane?
The canonical SMILES for 1-butyl-2,3-dihydroindole-5-carbaldehyde;1-butyl-5-[(E)-2-nitroprop-1-enyl]-2,3-dihydroindole;1-butyl-5-(2-nitropropyl)-2,3-dihydroindole;1-butyl-5-(2-nitropropyl)-2,3-dihydroindole-7-carbaldehyde;1-butyl-5-(2-nitropropyl)-2,3-dihydroindole-7-carbonitrile;[(E)-[1-butyl-5-(2-nitropropyl)-2,3-dihydroindol-7-yl]methylideneamino] acetate;(NE)-N-[[1-butyl-5-(2-nitropropyl)-2,3-dihydroindol-7-yl]methylidene]hydroxylamine;methane is C.CCCCN1CCc2cc(/C=C(\C)[N+](=O)[O-])ccc21.CCCCN1CCc2cc(C=O)ccc21.CCCCN1CCc2cc(CC(C)[N+](=O)[O-])cc(/C=N/O)c21.CCCCN1CCc2cc(CC(C)[N+](=O)[O-])cc(/C=N/OC(C)=O)c21.CCCCN1CCc2cc(CC(C)[N+](=O)[O-])cc(C#N)c21.CCCCN1CCc2cc(CC(C)[N+](=O)[O-])cc(C=O)c21.CCCCN1CCc2cc(CC(C)[N+](=O)[O-])ccc21.
What is the InChIKey of 1-butyl-2,3-dihydroindole-5-carbaldehyde;1-butyl-5-[(E)-2-nitroprop-1-enyl]-2,3-dihydroindole;1-butyl-5-(2-nitropropyl)-2,3-dihydroindole;1-butyl-5-(2-nitropropyl)-2,3-dihydroindole-7-carbaldehyde;1-butyl-5-(2-nitropropyl)-2,3-dihydroindole-7-carbonitrile;[(E)-[1-butyl-5-(2-nitropropyl)-2,3-dihydroindol-7-yl]methylideneamino] acetate;(NE)-N-[[1-butyl-5-(2-nitropropyl)-2,3-dihydroindol-7-yl]methylidene]hydroxylamine;methane?
The InChIKey is YFZRJNXWFCCXSL-MVMVCXEZSA-N. The full InChI is InChI=1S/C18H25N3O4.C16H23N3O3.C16H21N3O2.C16H22N2O3.C15H22N2O2.C15H20N2O2.C13H17NO.CH4/c1-4-5-7-20-8-6-16-10-15(9-13(2)21(23)24)11-17(18(16)20)12-19-25-14(3)22;1-3-4-6-18-7-5-14-9-13(8-12(2)19(21)22)10-15(11-17-20)16(14)18;1-3-4-6-18-7-5-14-9-13(8-12(2)19(20)21)10-15(11-17)16(14)18;1-3-4-6-17-7-5-14-9-13(8-12(2)18(20)21)10-15(11-19)16(14)17;2*1-3-4-8-16-9-7-14-11-13(5-6-15(14)16)10-12(2)17(18)19;1-2-3-7-14-8-6-12-9-11(10-15)4-5-13(12)14;/h10-13H,4-9H2,1-3H3;9-12,20H,3-8H2,1-2H3;9-10,12H,3-8H2,1-2H3;9-12H,3-8H2,1-2H3;5-6,11-12H,3-4,7-10H2,1-2H3;5-6,10-11H,3-4,7-9H2,1-2H3;4-5,9-10H,2-3,6-8H2,1H3;1H4/b19-12+;17-11+;;;;12-10+;;.
What are the key properties of 1-butyl-2,3-dihydroindole-5-carbaldehyde;1-butyl-5-[(E)-2-nitroprop-1-enyl]-2,3-dihydroindole;1-butyl-5-(2-nitropropyl)-2,3-dihydroindole;1-butyl-5-(2-nitropropyl)-2,3-dihydroindole-7-carbaldehyde;1-butyl-5-(2-nitropropyl)-2,3-dihydroindole-7-carbonitrile;[(E)-[1-butyl-5-(2-nitropropyl)-2,3-dihydroindol-7-yl]methylideneamino] acetate;(NE)-N-[[1-butyl-5-(2-nitropropyl)-2,3-dihydroindol-7-yl]methylidene]hydroxylamine;methane?
1-butyl-2,3-dihydroindole-5-carbaldehyde;1-butyl-5-[(E)-2-nitroprop-1-enyl]-2,3-dihydroindole;1-butyl-5-(2-nitropropyl)-2,3-dihydroindole;1-butyl-5-(2-nitropropyl)-2,3-dihydroindole-7-carbaldehyde;1-butyl-5-(2-nitropropyl)-2,3-dihydroindole-7-carbonitrile;[(E)-[1-butyl-5-(2-nitropropyl)-2,3-dihydroindol-7-yl]methylideneamino] acetate;(NE)-N-[[1-butyl-5-(2-nitropropyl)-2,3-dihydroindol-7-yl]methylidene]hydroxylamine;methane has a molecular weight of 1972.54 g/mol, XLogP of 21.46, 43 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2,3-dihydroindole-5-carbaldehyde;1-butyl-5-[(E)-2-nitroprop-1-enyl]-2,3-dihydroindole;1-butyl-5-(2-nitropropyl)-2,3-dihydroindole;1-butyl-5-(2-nitropropyl)-2,3-dihydroindole-7-carbaldehyde;1-butyl-5-(2-nitropropyl)-2,3-dihydroindole-7-carbonitrile;[(E)-[1-butyl-5-(2-nitropropyl)-2,3-dihydroindol-7-yl]methylideneamino] acetate;(NE)-N-[[1-butyl-5-(2-nitropropyl)-2,3-dihydroindol-7-yl]methylidene]hydroxylamine;methane is sourced from PubChem (CID 172973835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).