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

C29H29N5O — CID 71221253

IUPACN-[2-(dimethylamino)ethyl]-4-[6-(methylamino)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide
SMILESCNc1ccc2[nH]c3ncc(-c4ccc(C(=O)NCCN(C)C)cc4)c(-c4ccccc4)c3c2c1
InChIInChI=1S/C29H29N5O/c1-30-22-13-14-25-23(17-22)27-26(20-7-5-4-6-8-20)24(18-32-28(27)33-25)19-9-11-21(12-10-19)29(35)31-15-16-34(2)3/h4-14,17-18,30H,15-16H2,1-3H3,(H,31,35)(H,32,33)
InChIKeyLQQMNOXHRLDOEG-UHFFFAOYSA-N
MW463.59 g/mol
LogP5.38
Rot. Bonds7

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

N-[2-(dimethylamino)ethyl]-4-[6-(methylamino)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide (PubChem CID 71221253) has the molecular formula C29H29N5O and a molecular weight of 463.59 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-[6-(methylamino)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-[6-(methylamino)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide
PubChem CID71221253
Molecular FormulaC29H29N5O
Molecular Weight463.59 g/mol
Exact Mass463.24
IUPAC NameN-[2-(dimethylamino)ethyl]-4-[6-(methylamino)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide
SMILESCNc1ccc2[nH]c3ncc(-c4ccc(C(=O)NCCN(C)C)cc4)c(-c4ccccc4)c3c2c1
InChIInChI=1S/C29H29N5O/c1-30-22-13-14-25-23(17-22)27-26(20-7-5-4-6-8-20)24(18-32-28(27)33-25)19-9-11-21(12-10-19)29(35)31-15-16-34(2)3/h4-14,17-18,30H,15-16H2,1-3H3,(H,31,35)(H,32,33)
InChIKeyLQQMNOXHRLDOEG-UHFFFAOYSA-N
XLogP5.38
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.59
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-[6-(methylamino)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-[6-(methylamino)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide (CID 71221253) is N-[2-(dimethylamino)ethyl]-4-[6-(methylamino)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-[6-(methylamino)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-[6-(methylamino)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide is CNc1ccc2[nH]c3ncc(-c4ccc(C(=O)NCCN(C)C)cc4)c(-c4ccccc4)c3c2c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-[6-(methylamino)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide?
The InChIKey is LQQMNOXHRLDOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O/c1-30-22-13-14-25-23(17-22)27-26(20-7-5-4-6-8-20)24(18-32-28(27)33-25)19-9-11-21(12-10-19)29(35)31-15-16-34(2)3/h4-14,17-18,30H,15-16H2,1-3H3,(H,31,35)(H,32,33).
What are the key properties of N-[2-(dimethylamino)ethyl]-4-[6-(methylamino)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide?
N-[2-(dimethylamino)ethyl]-4-[6-(methylamino)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide has a molecular weight of 463.59 g/mol, XLogP of 5.38, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-[6-(methylamino)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide is sourced from PubChem (CID 71221253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).