4-(6-amino-4-phenyl-9H-pyrido[2,3-b]indol-3-yl)-N-[2-(dimethylamino)ethyl]-N-methylbenzamide

C29H29N5O — CID 58791026

IUPAC4-(6-amino-4-phenyl-9H-pyrido[2,3-b]indol-3-yl)-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
SMILESCN(C)CCN(C)C(=O)c1ccc(-c2cnc3[nH]c4ccc(N)cc4c3c2-c2ccccc2)cc1
InChIInChI=1S/C29H29N5O/c1-33(2)15-16-34(3)29(35)21-11-9-19(10-12-21)24-18-31-28-27(26(24)20-7-5-4-6-8-20)23-17-22(30)13-14-25(23)32-28/h4-14,17-18H,15-16,30H2,1-3H3,(H,31,32)
InChIKeyQMGXAUNGUAURIK-UHFFFAOYSA-N
MW463.59 g/mol
LogP5.27
Rot. Bonds6

About 4-(6-amino-4-phenyl-9H-pyrido[2,3-b]indol-3-yl)-N-[2-(dimethylamino)ethyl]-N-methylbenzamide

4-(6-amino-4-phenyl-9H-pyrido[2,3-b]indol-3-yl)-N-[2-(dimethylamino)ethyl]-N-methylbenzamide (PubChem CID 58791026) has the molecular formula C29H29N5O and a molecular weight of 463.59 g/mol. Its IUPAC name is 4-(6-amino-4-phenyl-9H-pyrido[2,3-b]indol-3-yl)-N-[2-(dimethylamino)ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-(6-amino-4-phenyl-9H-pyrido[2,3-b]indol-3-yl)-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
PubChem CID58791026
Molecular FormulaC29H29N5O
Molecular Weight463.59 g/mol
Exact Mass463.24
IUPAC Name4-(6-amino-4-phenyl-9H-pyrido[2,3-b]indol-3-yl)-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
SMILESCN(C)CCN(C)C(=O)c1ccc(-c2cnc3[nH]c4ccc(N)cc4c3c2-c2ccccc2)cc1
InChIInChI=1S/C29H29N5O/c1-33(2)15-16-34(3)29(35)21-11-9-19(10-12-21)24-18-31-28-27(26(24)20-7-5-4-6-8-20)23-17-22(30)13-14-25(23)32-28/h4-14,17-18H,15-16,30H2,1-3H3,(H,31,32)
InChIKeyQMGXAUNGUAURIK-UHFFFAOYSA-N
XLogP5.27
TPSA78.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.59
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-4-phenyl-9H-pyrido[2,3-b]indol-3-yl)-N-[2-(dimethylamino)ethyl]-N-methylbenzamide?
The IUPAC name of 4-(6-amino-4-phenyl-9H-pyrido[2,3-b]indol-3-yl)-N-[2-(dimethylamino)ethyl]-N-methylbenzamide (CID 58791026) is 4-(6-amino-4-phenyl-9H-pyrido[2,3-b]indol-3-yl)-N-[2-(dimethylamino)ethyl]-N-methylbenzamide.
What is the SMILES notation for 4-(6-amino-4-phenyl-9H-pyrido[2,3-b]indol-3-yl)-N-[2-(dimethylamino)ethyl]-N-methylbenzamide?
The canonical SMILES for 4-(6-amino-4-phenyl-9H-pyrido[2,3-b]indol-3-yl)-N-[2-(dimethylamino)ethyl]-N-methylbenzamide is CN(C)CCN(C)C(=O)c1ccc(-c2cnc3[nH]c4ccc(N)cc4c3c2-c2ccccc2)cc1.
What is the InChIKey of 4-(6-amino-4-phenyl-9H-pyrido[2,3-b]indol-3-yl)-N-[2-(dimethylamino)ethyl]-N-methylbenzamide?
The InChIKey is QMGXAUNGUAURIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O/c1-33(2)15-16-34(3)29(35)21-11-9-19(10-12-21)24-18-31-28-27(26(24)20-7-5-4-6-8-20)23-17-22(30)13-14-25(23)32-28/h4-14,17-18H,15-16,30H2,1-3H3,(H,31,32).
What are the key properties of 4-(6-amino-4-phenyl-9H-pyrido[2,3-b]indol-3-yl)-N-[2-(dimethylamino)ethyl]-N-methylbenzamide?
4-(6-amino-4-phenyl-9H-pyrido[2,3-b]indol-3-yl)-N-[2-(dimethylamino)ethyl]-N-methylbenzamide has a molecular weight of 463.59 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-4-phenyl-9H-pyrido[2,3-b]indol-3-yl)-N-[2-(dimethylamino)ethyl]-N-methylbenzamide is sourced from PubChem (CID 58791026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).