N-ethyl-9-methyl-6-(oxan-4-yl)-N-(2-oxopentyl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid

C45H59N3O6 — CID 159296235

IUPACN-ethyl-9-methyl-6-(oxan-4-yl)-N-(2-oxopentyl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
SMILESCCCC(=O)CN(CC)C(=O)c1ccc2c(c1)c1c(n2C)CCC(C2CCOCC2)C1.Cn1c2c(c3cc(C(=O)O)ccc31)CC(C1CCOCC1)CC2
InChIInChI=1S/C26H36N2O3.C19H23NO3/c1-4-6-21(29)17-28(5-2)26(30)20-8-10-25-23(16-20)22-15-19(7-9-24(22)27(25)3)18-11-13-31-14-12-18;1-20-17-4-2-13(12-6-8-23-9-7-12)10-15(17)16-11-14(19(21)22)3-5-18(16)20/h8,10,16,18-19H,4-7,9,11-15,17H2,1-3H3;3,5,11-13H,2,4,6-10H2,1H3,(H,21,22)
InChIKeyLATJFRHPBABWIO-UHFFFAOYSA-N
MW737.98 g/mol
LogP7.95
Rot. Bonds9

About N-ethyl-9-methyl-6-(oxan-4-yl)-N-(2-oxopentyl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid

N-ethyl-9-methyl-6-(oxan-4-yl)-N-(2-oxopentyl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid (PubChem CID 159296235) has the molecular formula C45H59N3O6 and a molecular weight of 737.98 g/mol. Its IUPAC name is N-ethyl-9-methyl-6-(oxan-4-yl)-N-(2-oxopentyl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid.

Molecular Properties

Compound NameN-ethyl-9-methyl-6-(oxan-4-yl)-N-(2-oxopentyl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
PubChem CID159296235
Molecular FormulaC45H59N3O6
Molecular Weight737.98 g/mol
Exact Mass737.44
IUPAC NameN-ethyl-9-methyl-6-(oxan-4-yl)-N-(2-oxopentyl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
SMILESCCCC(=O)CN(CC)C(=O)c1ccc2c(c1)c1c(n2C)CCC(C2CCOCC2)C1.Cn1c2c(c3cc(C(=O)O)ccc31)CC(C1CCOCC1)CC2
InChIInChI=1S/C26H36N2O3.C19H23NO3/c1-4-6-21(29)17-28(5-2)26(30)20-8-10-25-23(16-20)22-15-19(7-9-24(22)27(25)3)18-11-13-31-14-12-18;1-20-17-4-2-13(12-6-8-23-9-7-12)10-15(17)16-11-14(19(21)22)3-5-18(16)20/h8,10,16,18-19H,4-7,9,11-15,17H2,1-3H3;3,5,11-13H,2,4,6-10H2,1H3,(H,21,22)
InChIKeyLATJFRHPBABWIO-UHFFFAOYSA-N
XLogP7.95
TPSA103.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.98
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-9-methyl-6-(oxan-4-yl)-N-(2-oxopentyl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid?
The IUPAC name of N-ethyl-9-methyl-6-(oxan-4-yl)-N-(2-oxopentyl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid (CID 159296235) is N-ethyl-9-methyl-6-(oxan-4-yl)-N-(2-oxopentyl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid.
What is the SMILES notation for N-ethyl-9-methyl-6-(oxan-4-yl)-N-(2-oxopentyl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid?
The canonical SMILES for N-ethyl-9-methyl-6-(oxan-4-yl)-N-(2-oxopentyl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid is CCCC(=O)CN(CC)C(=O)c1ccc2c(c1)c1c(n2C)CCC(C2CCOCC2)C1.Cn1c2c(c3cc(C(=O)O)ccc31)CC(C1CCOCC1)CC2.
What is the InChIKey of N-ethyl-9-methyl-6-(oxan-4-yl)-N-(2-oxopentyl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid?
The InChIKey is LATJFRHPBABWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O3.C19H23NO3/c1-4-6-21(29)17-28(5-2)26(30)20-8-10-25-23(16-20)22-15-19(7-9-24(22)27(25)3)18-11-13-31-14-12-18;1-20-17-4-2-13(12-6-8-23-9-7-12)10-15(17)16-11-14(19(21)22)3-5-18(16)20/h8,10,16,18-19H,4-7,9,11-15,17H2,1-3H3;3,5,11-13H,2,4,6-10H2,1H3,(H,21,22).
What are the key properties of N-ethyl-9-methyl-6-(oxan-4-yl)-N-(2-oxopentyl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid?
N-ethyl-9-methyl-6-(oxan-4-yl)-N-(2-oxopentyl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid has a molecular weight of 737.98 g/mol, XLogP of 7.95, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-9-methyl-6-(oxan-4-yl)-N-(2-oxopentyl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid is sourced from PubChem (CID 159296235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).