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

C36H34N4O2 — CID 90013802

IUPAC2-benzyl-4-methoxy-5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]phenol
SMILESCOc1cc(Cc2ccccc2)c(O)cc1-c1ccnc2[nH]c3ccc(-c4ccc(N5CCN(C)CC5)cc4)cc3c12
InChIInChI=1S/C36H34N4O2/c1-39-16-18-40(19-17-39)28-11-8-25(9-12-28)26-10-13-32-31(21-26)35-29(14-15-37-36(35)38-32)30-23-33(41)27(22-34(30)42-2)20-24-6-4-3-5-7-24/h3-15,21-23,41H,16-20H2,1-2H3,(H,37,38)
InChIKeyJODUQBSPTQNAJZ-UHFFFAOYSA-N
MW554.69 g/mol
LogP7.11
Rot. Bonds6

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

2-benzyl-4-methoxy-5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]phenol (PubChem CID 90013802) has the molecular formula C36H34N4O2 and a molecular weight of 554.69 g/mol. Its IUPAC name is 2-benzyl-4-methoxy-5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]phenol.

Molecular Properties

Compound Name2-benzyl-4-methoxy-5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]phenol
PubChem CID90013802
Molecular FormulaC36H34N4O2
Molecular Weight554.69 g/mol
Exact Mass554.27
IUPAC Name2-benzyl-4-methoxy-5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]phenol
SMILESCOc1cc(Cc2ccccc2)c(O)cc1-c1ccnc2[nH]c3ccc(-c4ccc(N5CCN(C)CC5)cc4)cc3c12
InChIInChI=1S/C36H34N4O2/c1-39-16-18-40(19-17-39)28-11-8-25(9-12-28)26-10-13-32-31(21-26)35-29(14-15-37-36(35)38-32)30-23-33(41)27(22-34(30)42-2)20-24-6-4-3-5-7-24/h3-15,21-23,41H,16-20H2,1-2H3,(H,37,38)
InChIKeyJODUQBSPTQNAJZ-UHFFFAOYSA-N
XLogP7.11
TPSA64.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.69
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-methoxy-5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]phenol?
The IUPAC name of 2-benzyl-4-methoxy-5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]phenol (CID 90013802) is 2-benzyl-4-methoxy-5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]phenol.
What is the SMILES notation for 2-benzyl-4-methoxy-5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]phenol?
The canonical SMILES for 2-benzyl-4-methoxy-5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]phenol is COc1cc(Cc2ccccc2)c(O)cc1-c1ccnc2[nH]c3ccc(-c4ccc(N5CCN(C)CC5)cc4)cc3c12.
What is the InChIKey of 2-benzyl-4-methoxy-5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]phenol?
The InChIKey is JODUQBSPTQNAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N4O2/c1-39-16-18-40(19-17-39)28-11-8-25(9-12-28)26-10-13-32-31(21-26)35-29(14-15-37-36(35)38-32)30-23-33(41)27(22-34(30)42-2)20-24-6-4-3-5-7-24/h3-15,21-23,41H,16-20H2,1-2H3,(H,37,38).
What are the key properties of 2-benzyl-4-methoxy-5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]phenol?
2-benzyl-4-methoxy-5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]phenol has a molecular weight of 554.69 g/mol, XLogP of 7.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-methoxy-5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]phenol is sourced from PubChem (CID 90013802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).