ethyl 2-(diaminomethylideneamino)-5-phenylmethoxy-1H-indole-3-carboxylate;methanethiol;N-methylmethanamine;prop-1-ene

C25H37N5O3S — CID 142913786

IUPACethyl 2-(diaminomethylideneamino)-5-phenylmethoxy-1H-indole-3-carboxylate;methanethiol;N-methylmethanamine;prop-1-ene
SMILESC=CC.CCOC(=O)c1c(N=C(N)N)[nH]c2ccc(OCc3ccccc3)cc12.CNC.CS
InChIInChI=1S/C19H20N4O3.C3H6.C2H7N.CH4S/c1-2-25-18(24)16-14-10-13(26-11-12-6-4-3-5-7-12)8-9-15(14)22-17(16)23-19(20)21;2*1-3-2;1-2/h3-10,22H,2,11H2,1H3,(H4,20,21,23);3H,1H2,2H3;3H,1-2H3;2H,1H3
InChIKeyOZVSWWAYXALVGK-UHFFFAOYSA-N
MW487.67 g/mol
LogP4.40
Rot. Bonds6

About ethyl 2-(diaminomethylideneamino)-5-phenylmethoxy-1H-indole-3-carboxylate;methanethiol;N-methylmethanamine;prop-1-ene

ethyl 2-(diaminomethylideneamino)-5-phenylmethoxy-1H-indole-3-carboxylate;methanethiol;N-methylmethanamine;prop-1-ene (PubChem CID 142913786) has the molecular formula C25H37N5O3S and a molecular weight of 487.67 g/mol. Its IUPAC name is ethyl 2-(diaminomethylideneamino)-5-phenylmethoxy-1H-indole-3-carboxylate;methanethiol;N-methylmethanamine;prop-1-ene.

Molecular Properties

Compound Nameethyl 2-(diaminomethylideneamino)-5-phenylmethoxy-1H-indole-3-carboxylate;methanethiol;N-methylmethanamine;prop-1-ene
PubChem CID142913786
Molecular FormulaC25H37N5O3S
Molecular Weight487.67 g/mol
Exact Mass487.26
IUPAC Nameethyl 2-(diaminomethylideneamino)-5-phenylmethoxy-1H-indole-3-carboxylate;methanethiol;N-methylmethanamine;prop-1-ene
SMILESC=CC.CCOC(=O)c1c(N=C(N)N)[nH]c2ccc(OCc3ccccc3)cc12.CNC.CS
InChIInChI=1S/C19H20N4O3.C3H6.C2H7N.CH4S/c1-2-25-18(24)16-14-10-13(26-11-12-6-4-3-5-7-12)8-9-15(14)22-17(16)23-19(20)21;2*1-3-2;1-2/h3-10,22H,2,11H2,1H3,(H4,20,21,23);3H,1H2,2H3;3H,1-2H3;2H,1H3
InChIKeyOZVSWWAYXALVGK-UHFFFAOYSA-N
XLogP4.40
TPSA127.75 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.67
LogP ≤ 54.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze ethyl 2-(diaminomethylideneamino)-5-phenylmethoxy-1H-indole-3-carboxylate;methanethiol;N-methylmethanamine;prop-1-ene with MolForge

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Related Compounds

ethyl 3-iodo-5-phenylmethoxy-1H-indole-2-carboxylate
CID 25147379
ethyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-phenylmethoxy-1H-indole-2-carboxylate
CID 58172045
1-(3-methyl-5-phenylmethoxy-1H-indol-2-yl)propan-1-one
CID 143156217
benzyl 5-(cyanomethoxy)-2-methyl-1H-indole-3-carboxylate
CID 23393884
benzyl 5-(4-chlorobutoxy)-2-methyl-1H-indole-3-carboxylate
CID 23393880
tert-butyl 3-acetyl-5-phenylmethoxy-1H-indole-2-carboxylate
CID 18677983
ethyl 4-methyl-6-phenylmethoxy-1H-indole-2-carboxylate
CID 22720009
ethyl 3-(5-phenylmethoxy-1H-indol-2-yl)prop-2-enoate
CID 66854349
ethyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 58095622
diethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 11393300
diethyl 2,6-dimethyl-4-(3-phenylmethoxyphenyl)pyridine-3,5-dicarboxylate
CID 19232497
ethyl (E)-4-(5-phenylmethoxy-1H-indol-3-yl)but-2-enoate
CID 19372353

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(diaminomethylideneamino)-5-phenylmethoxy-1H-indole-3-carboxylate;methanethiol;N-methylmethanamine;prop-1-ene?
The IUPAC name of ethyl 2-(diaminomethylideneamino)-5-phenylmethoxy-1H-indole-3-carboxylate;methanethiol;N-methylmethanamine;prop-1-ene (CID 142913786) is ethyl 2-(diaminomethylideneamino)-5-phenylmethoxy-1H-indole-3-carboxylate;methanethiol;N-methylmethanamine;prop-1-ene.
What is the SMILES notation for ethyl 2-(diaminomethylideneamino)-5-phenylmethoxy-1H-indole-3-carboxylate;methanethiol;N-methylmethanamine;prop-1-ene?
The canonical SMILES for ethyl 2-(diaminomethylideneamino)-5-phenylmethoxy-1H-indole-3-carboxylate;methanethiol;N-methylmethanamine;prop-1-ene is C=CC.CCOC(=O)c1c(N=C(N)N)[nH]c2ccc(OCc3ccccc3)cc12.CNC.CS.
What is the InChIKey of ethyl 2-(diaminomethylideneamino)-5-phenylmethoxy-1H-indole-3-carboxylate;methanethiol;N-methylmethanamine;prop-1-ene?
The InChIKey is OZVSWWAYXALVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3.C3H6.C2H7N.CH4S/c1-2-25-18(24)16-14-10-13(26-11-12-6-4-3-5-7-12)8-9-15(14)22-17(16)23-19(20)21;2*1-3-2;1-2/h3-10,22H,2,11H2,1H3,(H4,20,21,23);3H,1H2,2H3;3H,1-2H3;2H,1H3.
What are the key properties of ethyl 2-(diaminomethylideneamino)-5-phenylmethoxy-1H-indole-3-carboxylate;methanethiol;N-methylmethanamine;prop-1-ene?
ethyl 2-(diaminomethylideneamino)-5-phenylmethoxy-1H-indole-3-carboxylate;methanethiol;N-methylmethanamine;prop-1-ene has a molecular weight of 487.67 g/mol, XLogP of 4.40, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(diaminomethylideneamino)-5-phenylmethoxy-1H-indole-3-carboxylate;methanethiol;N-methylmethanamine;prop-1-ene is sourced from PubChem (CID 142913786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).