6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(1-phenylbut-1-enyl)-9H-pyrido[2,3-b]indole

C32H32N4 — CID 123746411

IUPAC6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(1-phenylbut-1-enyl)-9H-pyrido[2,3-b]indole
SMILESCCC=C(c1ccccc1)c1ccnc2[nH]c3ccc(-c4ccc(N5CCN(C)CC5)cc4)cc3c12
InChIInChI=1S/C32H32N4/c1-3-7-27(24-8-5-4-6-9-24)28-16-17-33-32-31(28)29-22-25(12-15-30(29)34-32)23-10-13-26(14-11-23)36-20-18-35(2)19-21-36/h4-17,22H,3,18-21H2,1-2H3,(H,33,34)
InChIKeyJVLJDNLPCBISRM-UHFFFAOYSA-N
MW472.64 g/mol
LogP6.98
Rot. Bonds5

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

6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(1-phenylbut-1-enyl)-9H-pyrido[2,3-b]indole (PubChem CID 123746411) has the molecular formula C32H32N4 and a molecular weight of 472.64 g/mol. Its IUPAC name is 6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(1-phenylbut-1-enyl)-9H-pyrido[2,3-b]indole.

Molecular Properties

Compound Name6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(1-phenylbut-1-enyl)-9H-pyrido[2,3-b]indole
PubChem CID123746411
Molecular FormulaC32H32N4
Molecular Weight472.64 g/mol
Exact Mass472.26
IUPAC Name6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(1-phenylbut-1-enyl)-9H-pyrido[2,3-b]indole
SMILESCCC=C(c1ccccc1)c1ccnc2[nH]c3ccc(-c4ccc(N5CCN(C)CC5)cc4)cc3c12
InChIInChI=1S/C32H32N4/c1-3-7-27(24-8-5-4-6-9-24)28-16-17-33-32-31(28)29-22-25(12-15-30(29)34-32)23-10-13-26(14-11-23)36-20-18-35(2)19-21-36/h4-17,22H,3,18-21H2,1-2H3,(H,33,34)
InChIKeyJVLJDNLPCBISRM-UHFFFAOYSA-N
XLogP6.98
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.64
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(1-phenylbut-1-enyl)-9H-pyrido[2,3-b]indole?
The IUPAC name of 6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(1-phenylbut-1-enyl)-9H-pyrido[2,3-b]indole (CID 123746411) is 6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(1-phenylbut-1-enyl)-9H-pyrido[2,3-b]indole.
What is the SMILES notation for 6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(1-phenylbut-1-enyl)-9H-pyrido[2,3-b]indole?
The canonical SMILES for 6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(1-phenylbut-1-enyl)-9H-pyrido[2,3-b]indole is CCC=C(c1ccccc1)c1ccnc2[nH]c3ccc(-c4ccc(N5CCN(C)CC5)cc4)cc3c12.
What is the InChIKey of 6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(1-phenylbut-1-enyl)-9H-pyrido[2,3-b]indole?
The InChIKey is JVLJDNLPCBISRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4/c1-3-7-27(24-8-5-4-6-9-24)28-16-17-33-32-31(28)29-22-25(12-15-30(29)34-32)23-10-13-26(14-11-23)36-20-18-35(2)19-21-36/h4-17,22H,3,18-21H2,1-2H3,(H,33,34).
What are the key properties of 6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(1-phenylbut-1-enyl)-9H-pyrido[2,3-b]indole?
6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(1-phenylbut-1-enyl)-9H-pyrido[2,3-b]indole has a molecular weight of 472.64 g/mol, XLogP of 6.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(1-phenylbut-1-enyl)-9H-pyrido[2,3-b]indole is sourced from PubChem (CID 123746411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).