bis(1-(1H-benzimidazol-2-yl)-9H-pyrido[3,4-b]indole);propan-2-one

C39H30N8O — CID 139046282

IUPACbis(1-(1H-benzimidazol-2-yl)-9H-pyrido[3,4-b]indole);propan-2-one
SMILESCC(C)=O.c1ccc2[nH]c(-c3nccc4c3[nH]c3ccccc34)nc2c1.c1ccc2[nH]c(-c3nccc4c3[nH]c3ccccc34)nc2c1
InChIInChI=1S/2C18H12N4.C3H6O/c2*1-2-6-13-11(5-1)12-9-10-19-17(16(12)20-13)18-21-14-7-3-4-8-15(14)22-18;1-3(2)4/h2*1-10,20H,(H,21,22);1-2H3
InChIKeyMYMDVMAGNRQSSS-UHFFFAOYSA-N
MW626.72 g/mol
LogP9.11
Rot. Bonds2

About bis(1-(1H-benzimidazol-2-yl)-9H-pyrido[3,4-b]indole);propan-2-one

bis(1-(1H-benzimidazol-2-yl)-9H-pyrido[3,4-b]indole);propan-2-one (PubChem CID 139046282) has the molecular formula C39H30N8O and a molecular weight of 626.72 g/mol. Its IUPAC name is bis(1-(1H-benzimidazol-2-yl)-9H-pyrido[3,4-b]indole);propan-2-one.

Molecular Properties

Compound Namebis(1-(1H-benzimidazol-2-yl)-9H-pyrido[3,4-b]indole);propan-2-one
PubChem CID139046282
Molecular FormulaC39H30N8O
Molecular Weight626.72 g/mol
Exact Mass626.25
IUPAC Namebis(1-(1H-benzimidazol-2-yl)-9H-pyrido[3,4-b]indole);propan-2-one
SMILESCC(C)=O.c1ccc2[nH]c(-c3nccc4c3[nH]c3ccccc34)nc2c1.c1ccc2[nH]c(-c3nccc4c3[nH]c3ccccc34)nc2c1
InChIInChI=1S/2C18H12N4.C3H6O/c2*1-2-6-13-11(5-1)12-9-10-19-17(16(12)20-13)18-21-14-7-3-4-8-15(14)22-18;1-3(2)4/h2*1-10,20H,(H,21,22);1-2H3
InChIKeyMYMDVMAGNRQSSS-UHFFFAOYSA-N
XLogP9.11
TPSA131.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.72
LogP ≤ 59.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1H-benzimidazol-2-yl)-9H-pyrido[3,4-b]indole
CID 132601824
1-(2-methylphenyl)-9H-pyrido[3,4-b]indole
CID 134147548
4-(9H-pyrido[3,4-b]indol-1-yl)pyrimidin-2-amine
CID 5257090
1-naphthalen-2-yl-9H-pyrido[3,4-b]indole
CID 91398719
4-(1H-benzimidazol-2-yl)-3-methoxypyridine-2-carboxylic acid
CID 90027807
1-pyrimidin-5-yl-9H-pyrido[3,4-b]indole
CID 175790323
3-(9H-pyrido[3,4-b]indol-1-yl)phenol
CID 46244084
1-(2-propan-2-ylphenyl)-9H-pyrido[3,4-b]indole
CID 150354253
1-(3,5-dimethoxyphenyl)-9H-pyrido[3,4-b]indole
CID 71740737
(3R,4S)-3,4,5-trihydroxy-1-(9H-pyrido[3,4-b]indol-1-yl)pentan-1-one
CID 15286683
1-(9H-pyrido[3,4-b]indol-3-yl)-9H-pyrido[3,4-b]indole
CID 70800060
9H-pyrido[3,4-b]indol-1-yl carbamate
CID 91488177

Frequently Asked Questions

What is the IUPAC name of bis(1-(1H-benzimidazol-2-yl)-9H-pyrido[3,4-b]indole);propan-2-one?
The IUPAC name of bis(1-(1H-benzimidazol-2-yl)-9H-pyrido[3,4-b]indole);propan-2-one (CID 139046282) is bis(1-(1H-benzimidazol-2-yl)-9H-pyrido[3,4-b]indole);propan-2-one.
What is the SMILES notation for bis(1-(1H-benzimidazol-2-yl)-9H-pyrido[3,4-b]indole);propan-2-one?
The canonical SMILES for bis(1-(1H-benzimidazol-2-yl)-9H-pyrido[3,4-b]indole);propan-2-one is CC(C)=O.c1ccc2[nH]c(-c3nccc4c3[nH]c3ccccc34)nc2c1.c1ccc2[nH]c(-c3nccc4c3[nH]c3ccccc34)nc2c1.
What is the InChIKey of bis(1-(1H-benzimidazol-2-yl)-9H-pyrido[3,4-b]indole);propan-2-one?
The InChIKey is MYMDVMAGNRQSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H12N4.C3H6O/c2*1-2-6-13-11(5-1)12-9-10-19-17(16(12)20-13)18-21-14-7-3-4-8-15(14)22-18;1-3(2)4/h2*1-10,20H,(H,21,22);1-2H3.
What are the key properties of bis(1-(1H-benzimidazol-2-yl)-9H-pyrido[3,4-b]indole);propan-2-one?
bis(1-(1H-benzimidazol-2-yl)-9H-pyrido[3,4-b]indole);propan-2-one has a molecular weight of 626.72 g/mol, XLogP of 9.11, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(1H-benzimidazol-2-yl)-9H-pyrido[3,4-b]indole);propan-2-one is sourced from PubChem (CID 139046282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).