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

C36H32N4O3 — CID 90013976

IUPAC[2-hydroxy-5-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]phenyl]-phenylmethanone
SMILESCOc1cc(C(=O)c2ccccc2)c(O)cc1-c1ccnc2[nH]c3ccc(-c4ccc(N5CCN(C)CC5)cc4)cc3c12
InChIInChI=1S/C36H32N4O3/c1-39-16-18-40(19-17-39)26-11-8-23(9-12-26)25-10-13-31-29(20-25)34-27(14-15-37-36(34)38-31)28-21-32(41)30(22-33(28)43-2)35(42)24-6-4-3-5-7-24/h3-15,20-22,41H,16-19H2,1-2H3,(H,37,38)
InChIKeyLYUXIIHQTPQRTM-UHFFFAOYSA-N
MW568.68 g/mol
LogP6.75
Rot. Bonds6

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

[2-hydroxy-5-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]phenyl]-phenylmethanone (PubChem CID 90013976) has the molecular formula C36H32N4O3 and a molecular weight of 568.68 g/mol. Its IUPAC name is [2-hydroxy-5-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-hydroxy-5-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]phenyl]-phenylmethanone
PubChem CID90013976
Molecular FormulaC36H32N4O3
Molecular Weight568.68 g/mol
Exact Mass568.25
IUPAC Name[2-hydroxy-5-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]phenyl]-phenylmethanone
SMILESCOc1cc(C(=O)c2ccccc2)c(O)cc1-c1ccnc2[nH]c3ccc(-c4ccc(N5CCN(C)CC5)cc4)cc3c12
InChIInChI=1S/C36H32N4O3/c1-39-16-18-40(19-17-39)26-11-8-23(9-12-26)25-10-13-31-29(20-25)34-27(14-15-37-36(34)38-31)28-21-32(41)30(22-33(28)43-2)35(42)24-6-4-3-5-7-24/h3-15,20-22,41H,16-19H2,1-2H3,(H,37,38)
InChIKeyLYUXIIHQTPQRTM-UHFFFAOYSA-N
XLogP6.75
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.68
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(1-phenylbut-1-enyl)-9H-pyrido[2,3-b]indole
CID 123746411
2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]ethynyl-tri(propan-2-yl)-λ4-sulfane
CID 129303922
4-[3-ethyl-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-b]pyridine
CID 151633639
2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(4-phenoxyphenyl)pyridine-4-carboxamide
CID 117091054
[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-phenylmethanone
CID 45488171
N-[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 176904789
4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 151646717
(6-methoxy-2,3-dihydro-1H-inden-5-yl)-phenylmethanone
CID 163828161
4-(4-methylpiperazin-1-yl)-N-(6-phenoxy-1H-indol-3-yl)benzamide
CID 70984210
5,6-dimethoxy-3-[N-[4-(4-methylpiperazin-1-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indol-2-ol
CID 135585790
N-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[3,4-b]indole-1-carboxamide
CID 172718111
6-methoxy-5-(4-methyl-1,4-diazepan-1-yl)-3-pyridin-3-yl-9H-pyrido[3,4-b]indole
CID 67235616

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-5-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]phenyl]-phenylmethanone?
The IUPAC name of [2-hydroxy-5-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]phenyl]-phenylmethanone (CID 90013976) is [2-hydroxy-5-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]phenyl]-phenylmethanone.
What is the SMILES notation for [2-hydroxy-5-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]phenyl]-phenylmethanone?
The canonical SMILES for [2-hydroxy-5-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]phenyl]-phenylmethanone is COc1cc(C(=O)c2ccccc2)c(O)cc1-c1ccnc2[nH]c3ccc(-c4ccc(N5CCN(C)CC5)cc4)cc3c12.
What is the InChIKey of [2-hydroxy-5-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]phenyl]-phenylmethanone?
The InChIKey is LYUXIIHQTPQRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N4O3/c1-39-16-18-40(19-17-39)26-11-8-23(9-12-26)25-10-13-31-29(20-25)34-27(14-15-37-36(34)38-31)28-21-32(41)30(22-33(28)43-2)35(42)24-6-4-3-5-7-24/h3-15,20-22,41H,16-19H2,1-2H3,(H,37,38).
What are the key properties of [2-hydroxy-5-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]phenyl]-phenylmethanone?
[2-hydroxy-5-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]phenyl]-phenylmethanone has a molecular weight of 568.68 g/mol, XLogP of 6.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-5-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]phenyl]-phenylmethanone is sourced from PubChem (CID 90013976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).