2-amino-1-[(E)-1H-indol-3-ylmethylideneamino]-N-(3-methoxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

C24H23N7O2 — CID 135649115

IUPAC2-amino-1-[(E)-1H-indol-3-ylmethylideneamino]-N-(3-methoxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCOCCCNC(=O)c1c(N)n(/N=C/c2c[nH]c3ccccc23)c2nc3ccccc3nc12
InChIInChI=1S/C24H23N7O2/c1-33-12-6-11-26-24(32)20-21-23(30-19-10-5-4-9-18(19)29-21)31(22(20)25)28-14-15-13-27-17-8-3-2-7-16(15)17/h2-5,7-10,13-14,27H,6,11-12,25H2,1H3,(H,26,32)/b28-14+
InChIKeyMWOIFWINSMMGLC-CCVNUDIWSA-N
MW441.50 g/mol
LogP3.30
Rot. Bonds7

About 2-amino-1-[(E)-1H-indol-3-ylmethylideneamino]-N-(3-methoxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

2-amino-1-[(E)-1H-indol-3-ylmethylideneamino]-N-(3-methoxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 135649115) has the molecular formula C24H23N7O2 and a molecular weight of 441.50 g/mol. Its IUPAC name is 2-amino-1-[(E)-1H-indol-3-ylmethylideneamino]-N-(3-methoxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-1-[(E)-1H-indol-3-ylmethylideneamino]-N-(3-methoxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID135649115
Molecular FormulaC24H23N7O2
Molecular Weight441.50 g/mol
Exact Mass441.19
IUPAC Name2-amino-1-[(E)-1H-indol-3-ylmethylideneamino]-N-(3-methoxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCOCCCNC(=O)c1c(N)n(/N=C/c2c[nH]c3ccccc23)c2nc3ccccc3nc12
InChIInChI=1S/C24H23N7O2/c1-33-12-6-11-26-24(32)20-21-23(30-19-10-5-4-9-18(19)29-21)31(22(20)25)28-14-15-13-27-17-8-3-2-7-16(15)17/h2-5,7-10,13-14,27H,6,11-12,25H2,1H3,(H,26,32)/b28-14+
InChIKeyMWOIFWINSMMGLC-CCVNUDIWSA-N
XLogP3.30
TPSA123.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-[(Z)-1H-indol-3-ylmethylideneamino]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 136717945
2-amino-1-[(E)-1H-indol-3-ylmethylideneamino]-N-phenylpyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 135649171
2-amino-1-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-N-(2-methoxyethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6881018
2-amino-N-(2-methoxyethyl)-1-[(E)-thiophen-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6881209
methyl 4-[(Z)-[2-amino-3-(2-methoxyethylcarbamoyl)pyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate
CID 6184070
2-amino-N-(2-methoxyethyl)-1-[(E)-pyridin-3-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6880677
2-amino-1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-N-(2-methoxyethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6880719
2-amino-N-butyl-1-[(E)-(4-fluorophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6880717
2-amino-N-[2-(4-methoxyphenyl)ethyl]-1-[(E)-(2-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6880641
2-amino-1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 135649128
2-amino-1-[(4-methylphenyl)methylideneamino]-N-pentylpyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 3806719
2-amino-N-butyl-1-[(E)-pyridin-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6881141

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(E)-1H-indol-3-ylmethylideneamino]-N-(3-methoxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-1-[(E)-1H-indol-3-ylmethylideneamino]-N-(3-methoxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 135649115) is 2-amino-1-[(E)-1H-indol-3-ylmethylideneamino]-N-(3-methoxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-1-[(E)-1H-indol-3-ylmethylideneamino]-N-(3-methoxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-1-[(E)-1H-indol-3-ylmethylideneamino]-N-(3-methoxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is COCCCNC(=O)c1c(N)n(/N=C/c2c[nH]c3ccccc23)c2nc3ccccc3nc12.
What is the InChIKey of 2-amino-1-[(E)-1H-indol-3-ylmethylideneamino]-N-(3-methoxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is MWOIFWINSMMGLC-CCVNUDIWSA-N. The full InChI is InChI=1S/C24H23N7O2/c1-33-12-6-11-26-24(32)20-21-23(30-19-10-5-4-9-18(19)29-21)31(22(20)25)28-14-15-13-27-17-8-3-2-7-16(15)17/h2-5,7-10,13-14,27H,6,11-12,25H2,1H3,(H,26,32)/b28-14+.
What are the key properties of 2-amino-1-[(E)-1H-indol-3-ylmethylideneamino]-N-(3-methoxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-1-[(E)-1H-indol-3-ylmethylideneamino]-N-(3-methoxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 441.50 g/mol, XLogP of 3.30, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(E)-1H-indol-3-ylmethylideneamino]-N-(3-methoxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 135649115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).