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

C37H34N4O3 — CID 90013527

IUPAC[2,5-dimethoxy-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]phenyl]-phenylmethanone
SMILESCOc1cc(-c2ccnc3[nH]c4ccc(-c5ccc(N6CCN(C)CC6)cc5)cc4c23)c(OC)cc1C(=O)c1ccccc1
InChIInChI=1S/C37H34N4O3/c1-40-17-19-41(20-18-40)27-12-9-24(10-13-27)26-11-14-32-30(21-26)35-28(15-16-38-37(35)39-32)29-22-34(44-3)31(23-33(29)43-2)36(42)25-7-5-4-6-8-25/h4-16,21-23H,17-20H2,1-3H3,(H,38,39)
InChIKeyUOWOHEPLDDZSCT-UHFFFAOYSA-N
MW582.70 g/mol
LogP7.05
Rot. Bonds7

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

[2,5-dimethoxy-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]phenyl]-phenylmethanone (PubChem CID 90013527) has the molecular formula C37H34N4O3 and a molecular weight of 582.70 g/mol. Its IUPAC name is [2,5-dimethoxy-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[2,5-dimethoxy-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]phenyl]-phenylmethanone
PubChem CID90013527
Molecular FormulaC37H34N4O3
Molecular Weight582.70 g/mol
Exact Mass582.26
IUPAC Name[2,5-dimethoxy-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]phenyl]-phenylmethanone
SMILESCOc1cc(-c2ccnc3[nH]c4ccc(-c5ccc(N6CCN(C)CC6)cc5)cc4c23)c(OC)cc1C(=O)c1ccccc1
InChIInChI=1S/C37H34N4O3/c1-40-17-19-41(20-18-40)27-12-9-24(10-13-27)26-11-14-32-30(21-26)35-28(15-16-38-37(35)39-32)29-22-34(44-3)31(23-33(29)43-2)36(42)25-7-5-4-6-8-25/h4-16,21-23H,17-20H2,1-3H3,(H,38,39)
InChIKeyUOWOHEPLDDZSCT-UHFFFAOYSA-N
XLogP7.05
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.70
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2,5-dimethoxy-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]phenyl]-phenylmethanone?
The IUPAC name of [2,5-dimethoxy-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]phenyl]-phenylmethanone (CID 90013527) is [2,5-dimethoxy-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]phenyl]-phenylmethanone.
What is the SMILES notation for [2,5-dimethoxy-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]phenyl]-phenylmethanone?
The canonical SMILES for [2,5-dimethoxy-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]phenyl]-phenylmethanone is COc1cc(-c2ccnc3[nH]c4ccc(-c5ccc(N6CCN(C)CC6)cc5)cc4c23)c(OC)cc1C(=O)c1ccccc1.
What is the InChIKey of [2,5-dimethoxy-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]phenyl]-phenylmethanone?
The InChIKey is UOWOHEPLDDZSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N4O3/c1-40-17-19-41(20-18-40)27-12-9-24(10-13-27)26-11-14-32-30(21-26)35-28(15-16-38-37(35)39-32)29-22-34(44-3)31(23-33(29)43-2)36(42)25-7-5-4-6-8-25/h4-16,21-23H,17-20H2,1-3H3,(H,38,39).
What are the key properties of [2,5-dimethoxy-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]phenyl]-phenylmethanone?
[2,5-dimethoxy-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]phenyl]-phenylmethanone has a molecular weight of 582.70 g/mol, XLogP of 7.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dimethoxy-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]phenyl]-phenylmethanone is sourced from PubChem (CID 90013527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).