4-[2-methyl-3-[2-oxo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]phenyl]-2-pyridin-3-yl-1H-indole-7-carboxamide

C31H27N3O2S — CID 162154975

IUPAC4-[2-methyl-3-[2-oxo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]phenyl]-2-pyridin-3-yl-1H-indole-7-carboxamide
SMILESCc1c(CC(=O)c2cc3c(s2)CCCC3)cccc1-c1ccc(C(N)=O)c2[nH]c(-c3cccnc3)cc12
InChIInChI=1S/C31H27N3O2S/c1-18-19(14-27(35)29-15-20-6-2-3-10-28(20)37-29)7-4-9-22(18)23-11-12-24(31(32)36)30-25(23)16-26(34-30)21-8-5-13-33-17-21/h4-5,7-9,11-13,15-17,34H,2-3,6,10,14H2,1H3,(H2,32,36)
InChIKeyZLRWXVNLPGRUTP-UHFFFAOYSA-N
MW505.64 g/mol
LogP6.67
Rot. Bonds6

About 4-[2-methyl-3-[2-oxo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]phenyl]-2-pyridin-3-yl-1H-indole-7-carboxamide

4-[2-methyl-3-[2-oxo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]phenyl]-2-pyridin-3-yl-1H-indole-7-carboxamide (PubChem CID 162154975) has the molecular formula C31H27N3O2S and a molecular weight of 505.64 g/mol. Its IUPAC name is 4-[2-methyl-3-[2-oxo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]phenyl]-2-pyridin-3-yl-1H-indole-7-carboxamide.

Molecular Properties

Compound Name4-[2-methyl-3-[2-oxo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]phenyl]-2-pyridin-3-yl-1H-indole-7-carboxamide
PubChem CID162154975
Molecular FormulaC31H27N3O2S
Molecular Weight505.64 g/mol
Exact Mass505.18
IUPAC Name4-[2-methyl-3-[2-oxo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]phenyl]-2-pyridin-3-yl-1H-indole-7-carboxamide
SMILESCc1c(CC(=O)c2cc3c(s2)CCCC3)cccc1-c1ccc(C(N)=O)c2[nH]c(-c3cccnc3)cc12
InChIInChI=1S/C31H27N3O2S/c1-18-19(14-27(35)29-15-20-6-2-3-10-28(20)37-29)7-4-9-22(18)23-11-12-24(31(32)36)30-25(23)16-26(34-30)21-8-5-13-33-17-21/h4-5,7-9,11-13,15-17,34H,2-3,6,10,14H2,1H3,(H2,32,36)
InChIKeyZLRWXVNLPGRUTP-UHFFFAOYSA-N
XLogP6.67
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.64
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[2-methyl-3-[2-oxo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]phenyl]-2-pyridin-3-yl-1H-indole-7-carboxamide with MolForge

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Related Compounds

4-[2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-2-pyridin-3-yl-1H-indole-7-carboxamide
CID 86762827
4-[2-(aminomethyl)phenyl]-2-(3-methoxyphenyl)-1H-indole-7-carboxamide
CID 174783705
2-pyridin-3-yl-1H-indole-4-carboxamide
CID 22014956
2-(2,5-dimethylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 63527004
4-[2-(aminomethyl)phenyl]-2-pyridin-4-yl-1H-indole-7-carboxamide;1H-azet-2-one
CID 174783807
4-[2-methyl-3-(1,3-thiazole-2-carbonylamino)phenyl]-2-pyridin-3-yl-1H-indole-7-carboxylic acid;2,2,2-trifluoroacetic acid
CID 158617233
4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-2-pyrimidin-5-yl-1H-indole-7-carboxamide
CID 86763132
4-[2-(aminomethyl)phenyl]-2-(3-cyanophenyl)-1H-indole-7-carboxamide
CID 174783810
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-quinolin-4-ylethanone
CID 114979759
N-(2-pyridin-3-ylethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 39560992
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(5-fluoro-2-methylphenyl)ethanone
CID 105376758
2-(4-fluorophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 61079517

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-3-[2-oxo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]phenyl]-2-pyridin-3-yl-1H-indole-7-carboxamide?
The IUPAC name of 4-[2-methyl-3-[2-oxo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]phenyl]-2-pyridin-3-yl-1H-indole-7-carboxamide (CID 162154975) is 4-[2-methyl-3-[2-oxo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]phenyl]-2-pyridin-3-yl-1H-indole-7-carboxamide.
What is the SMILES notation for 4-[2-methyl-3-[2-oxo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]phenyl]-2-pyridin-3-yl-1H-indole-7-carboxamide?
The canonical SMILES for 4-[2-methyl-3-[2-oxo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]phenyl]-2-pyridin-3-yl-1H-indole-7-carboxamide is Cc1c(CC(=O)c2cc3c(s2)CCCC3)cccc1-c1ccc(C(N)=O)c2[nH]c(-c3cccnc3)cc12.
What is the InChIKey of 4-[2-methyl-3-[2-oxo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]phenyl]-2-pyridin-3-yl-1H-indole-7-carboxamide?
The InChIKey is ZLRWXVNLPGRUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O2S/c1-18-19(14-27(35)29-15-20-6-2-3-10-28(20)37-29)7-4-9-22(18)23-11-12-24(31(32)36)30-25(23)16-26(34-30)21-8-5-13-33-17-21/h4-5,7-9,11-13,15-17,34H,2-3,6,10,14H2,1H3,(H2,32,36).
What are the key properties of 4-[2-methyl-3-[2-oxo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]phenyl]-2-pyridin-3-yl-1H-indole-7-carboxamide?
4-[2-methyl-3-[2-oxo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]phenyl]-2-pyridin-3-yl-1H-indole-7-carboxamide has a molecular weight of 505.64 g/mol, XLogP of 6.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-3-[2-oxo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]phenyl]-2-pyridin-3-yl-1H-indole-7-carboxamide is sourced from PubChem (CID 162154975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).