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

C30H26N4O2S — CID 86762827

IUPAC4-[2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-2-pyridin-3-yl-1H-indole-7-carboxamide
SMILESCc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1ccc(C(N)=O)c2[nH]c(-c3cccnc3)cc12
InChIInChI=1S/C30H26N4O2S/c1-17-20(8-4-9-24(17)34-30(36)27-14-18-6-2-3-10-26(18)37-27)21-11-12-22(29(31)35)28-23(21)15-25(33-28)19-7-5-13-32-16-19/h4-5,7-9,11-16,33H,2-3,6,10H2,1H3,(H2,31,35)(H,34,36)
InChIKeyVZZWPPXNRRCJPR-UHFFFAOYSA-N
MW506.63 g/mol
LogP6.50
Rot. Bonds5

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

4-[2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-2-pyridin-3-yl-1H-indole-7-carboxamide (PubChem CID 86762827) has the molecular formula C30H26N4O2S and a molecular weight of 506.63 g/mol. Its IUPAC name is 4-[2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-2-pyridin-3-yl-1H-indole-7-carboxamide.

Molecular Properties

Compound Name4-[2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-2-pyridin-3-yl-1H-indole-7-carboxamide
PubChem CID86762827
Molecular FormulaC30H26N4O2S
Molecular Weight506.63 g/mol
Exact Mass506.18
IUPAC Name4-[2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-2-pyridin-3-yl-1H-indole-7-carboxamide
SMILESCc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1ccc(C(N)=O)c2[nH]c(-c3cccnc3)cc12
InChIInChI=1S/C30H26N4O2S/c1-17-20(8-4-9-24(17)34-30(36)27-14-18-6-2-3-10-26(18)37-27)21-11-12-22(29(31)35)28-23(21)15-25(33-28)19-7-5-13-32-16-19/h4-5,7-9,11-16,33H,2-3,6,10H2,1H3,(H2,31,35)(H,34,36)
InChIKeyVZZWPPXNRRCJPR-UHFFFAOYSA-N
XLogP6.50
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.63
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-2-pyridin-3-yl-1H-indole-7-carboxamide?
The IUPAC name of 4-[2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-2-pyridin-3-yl-1H-indole-7-carboxamide (CID 86762827) is 4-[2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-2-pyridin-3-yl-1H-indole-7-carboxamide.
What is the SMILES notation for 4-[2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-2-pyridin-3-yl-1H-indole-7-carboxamide?
The canonical SMILES for 4-[2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-2-pyridin-3-yl-1H-indole-7-carboxamide is Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1ccc(C(N)=O)c2[nH]c(-c3cccnc3)cc12.
What is the InChIKey of 4-[2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-2-pyridin-3-yl-1H-indole-7-carboxamide?
The InChIKey is VZZWPPXNRRCJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O2S/c1-17-20(8-4-9-24(17)34-30(36)27-14-18-6-2-3-10-26(18)37-27)21-11-12-22(29(31)35)28-23(21)15-25(33-28)19-7-5-13-32-16-19/h4-5,7-9,11-16,33H,2-3,6,10H2,1H3,(H2,31,35)(H,34,36).
What are the key properties of 4-[2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-2-pyridin-3-yl-1H-indole-7-carboxamide?
4-[2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-2-pyridin-3-yl-1H-indole-7-carboxamide has a molecular weight of 506.63 g/mol, XLogP of 6.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-2-pyridin-3-yl-1H-indole-7-carboxamide is sourced from PubChem (CID 86762827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).