2-amino-1-[(Z)-1H-indol-3-ylmethylideneamino]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

C26H27N7O2 — CID 136717945

IUPAC2-amino-1-[(Z)-1H-indol-3-ylmethylideneamino]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCC(C)OCCCNC(=O)c1c(N)n(/N=C\c2c[nH]c3ccccc23)c2nc3ccccc3nc12
InChIInChI=1S/C26H27N7O2/c1-16(2)35-13-7-12-28-26(34)22-23-25(32-21-11-6-5-10-20(21)31-23)33(24(22)27)30-15-17-14-29-19-9-4-3-8-18(17)19/h3-6,8-11,14-16,29H,7,12-13,27H2,1-2H3,(H,28,34)/b30-15-
InChIKeyPAJUTDXUPKYTBT-MNDYBZJGSA-N
MW469.55 g/mol
LogP4.08
Rot. Bonds8

About 2-amino-1-[(Z)-1H-indol-3-ylmethylideneamino]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

2-amino-1-[(Z)-1H-indol-3-ylmethylideneamino]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 136717945) has the molecular formula C26H27N7O2 and a molecular weight of 469.55 g/mol. Its IUPAC name is 2-amino-1-[(Z)-1H-indol-3-ylmethylideneamino]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-1-[(Z)-1H-indol-3-ylmethylideneamino]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID136717945
Molecular FormulaC26H27N7O2
Molecular Weight469.55 g/mol
Exact Mass469.22
IUPAC Name2-amino-1-[(Z)-1H-indol-3-ylmethylideneamino]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCC(C)OCCCNC(=O)c1c(N)n(/N=C\c2c[nH]c3ccccc23)c2nc3ccccc3nc12
InChIInChI=1S/C26H27N7O2/c1-16(2)35-13-7-12-28-26(34)22-23-25(32-21-11-6-5-10-20(21)31-23)33(24(22)27)30-15-17-14-29-19-9-4-3-8-18(17)19/h3-6,8-11,14-16,29H,7,12-13,27H2,1-2H3,(H,28,34)/b30-15-
InChIKeyPAJUTDXUPKYTBT-MNDYBZJGSA-N
XLogP4.08
TPSA123.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 54.08
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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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(Z)-1H-indol-3-ylmethylideneamino]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-1-[(Z)-1H-indol-3-ylmethylideneamino]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 136717945) is 2-amino-1-[(Z)-1H-indol-3-ylmethylideneamino]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-1-[(Z)-1H-indol-3-ylmethylideneamino]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-1-[(Z)-1H-indol-3-ylmethylideneamino]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is CC(C)OCCCNC(=O)c1c(N)n(/N=C\c2c[nH]c3ccccc23)c2nc3ccccc3nc12.
What is the InChIKey of 2-amino-1-[(Z)-1H-indol-3-ylmethylideneamino]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is PAJUTDXUPKYTBT-MNDYBZJGSA-N. The full InChI is InChI=1S/C26H27N7O2/c1-16(2)35-13-7-12-28-26(34)22-23-25(32-21-11-6-5-10-20(21)31-23)33(24(22)27)30-15-17-14-29-19-9-4-3-8-18(17)19/h3-6,8-11,14-16,29H,7,12-13,27H2,1-2H3,(H,28,34)/b30-15-.
What are the key properties of 2-amino-1-[(Z)-1H-indol-3-ylmethylideneamino]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-1-[(Z)-1H-indol-3-ylmethylideneamino]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 469.55 g/mol, XLogP of 4.08, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(Z)-1H-indol-3-ylmethylideneamino]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 136717945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).