4-(4-benzyl-3,5-dimethoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole

C37H36N4O2 — CID 90013676

IUPAC4-(4-benzyl-3,5-dimethoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole
SMILESCOc1cc(-c2ccnc3[nH]c4ccc(-c5ccc(N6CCN(C)CC6)cc5)cc4c23)cc(OC)c1Cc1ccccc1
InChIInChI=1S/C37H36N4O2/c1-40-17-19-41(20-18-40)29-12-9-26(10-13-29)27-11-14-33-31(22-27)36-30(15-16-38-37(36)39-33)28-23-34(42-2)32(35(24-28)43-3)21-25-7-5-4-6-8-25/h4-16,22-24H,17-21H2,1-3H3,(H,38,39)
InChIKeyAETGECVEVXOBDQ-UHFFFAOYSA-N
MW568.72 g/mol
LogP7.41
Rot. Bonds7

About 4-(4-benzyl-3,5-dimethoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole

4-(4-benzyl-3,5-dimethoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole (PubChem CID 90013676) has the molecular formula C37H36N4O2 and a molecular weight of 568.72 g/mol. Its IUPAC name is 4-(4-benzyl-3,5-dimethoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole.

Molecular Properties

Compound Name4-(4-benzyl-3,5-dimethoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole
PubChem CID90013676
Molecular FormulaC37H36N4O2
Molecular Weight568.72 g/mol
Exact Mass568.28
IUPAC Name4-(4-benzyl-3,5-dimethoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole
SMILESCOc1cc(-c2ccnc3[nH]c4ccc(-c5ccc(N6CCN(C)CC6)cc5)cc4c23)cc(OC)c1Cc1ccccc1
InChIInChI=1S/C37H36N4O2/c1-40-17-19-41(20-18-40)29-12-9-26(10-13-29)27-11-14-33-31(22-27)36-30(15-16-38-37(36)39-33)28-23-34(42-2)32(35(24-28)43-3)21-25-7-5-4-6-8-25/h4-16,22-24H,17-21H2,1-3H3,(H,38,39)
InChIKeyAETGECVEVXOBDQ-UHFFFAOYSA-N
XLogP7.41
TPSA53.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.72
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzyl-3,5-dimethoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole?
The IUPAC name of 4-(4-benzyl-3,5-dimethoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole (CID 90013676) is 4-(4-benzyl-3,5-dimethoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole.
What is the SMILES notation for 4-(4-benzyl-3,5-dimethoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole?
The canonical SMILES for 4-(4-benzyl-3,5-dimethoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole is COc1cc(-c2ccnc3[nH]c4ccc(-c5ccc(N6CCN(C)CC6)cc5)cc4c23)cc(OC)c1Cc1ccccc1.
What is the InChIKey of 4-(4-benzyl-3,5-dimethoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole?
The InChIKey is AETGECVEVXOBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N4O2/c1-40-17-19-41(20-18-40)29-12-9-26(10-13-29)27-11-14-33-31(22-27)36-30(15-16-38-37(36)39-33)28-23-34(42-2)32(35(24-28)43-3)21-25-7-5-4-6-8-25/h4-16,22-24H,17-21H2,1-3H3,(H,38,39).
What are the key properties of 4-(4-benzyl-3,5-dimethoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole?
4-(4-benzyl-3,5-dimethoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole has a molecular weight of 568.72 g/mol, XLogP of 7.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzyl-3,5-dimethoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole is sourced from PubChem (CID 90013676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).