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

C29H27N5O2S — CID 86763017

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

2-(1-methylpyrazol-4-yl)-4-[2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-1H-indole-7-carboxamide (PubChem CID 86763017) has the molecular formula C29H27N5O2S and a molecular weight of 509.64 g/mol. Its IUPAC name is 2-(1-methylpyrazol-4-yl)-4-[2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-1H-indole-7-carboxamide.

Molecular Properties

• Compound Name: 2-(1-methylpyrazol-4-yl)-4-[2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-1H-indole-7-carboxamide
• PubChem CID: 86763017
• Molecular Formula: C29H27N5O2S
• Molecular Weight: 509.64 g/mol
• Exact Mass: 509.19
• IUPAC Name: 2-(1-methylpyrazol-4-yl)-4-[2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-1H-indole-7-carboxamide
• SMILES: Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1ccc(C(N)=O)c2[nH]c(-c3cnn(C)c3)cc12
• InChI: InChI=1S/C29H27N5O2S/c1-16-19(7-5-8-23(16)33-29(36)26-12-17-6-3-4-9-25(17)37-26)20-10-11-21(28(30)35)27-22(20)13-24(32-27)18-14-31-34(2)15-18/h5,7-8,10-15,32H,3-4,6,9H2,1-2H3,(H2,30,35)(H,33,36)
• InChIKey: SEXZUTLAWKTNBR-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 105.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.64
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-4-yl)-4-[2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-1H-indole-7-carboxamide?

The IUPAC name of 2-(1-methylpyrazol-4-yl)-4-[2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-1H-indole-7-carboxamide (CID 86763017) is 2-(1-methylpyrazol-4-yl)-4-[2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-1H-indole-7-carboxamide.

What is the SMILES notation for 2-(1-methylpyrazol-4-yl)-4-[2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-1H-indole-7-carboxamide?

The canonical SMILES for 2-(1-methylpyrazol-4-yl)-4-[2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-1H-indole-7-carboxamide is Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1ccc(C(N)=O)c2[nH]c(-c3cnn(C)c3)cc12.

What is the InChIKey of 2-(1-methylpyrazol-4-yl)-4-[2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-1H-indole-7-carboxamide?

The InChIKey is SEXZUTLAWKTNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O2S/c1-16-19(7-5-8-23(16)33-29(36)26-12-17-6-3-4-9-25(17)37-26)20-10-11-21(28(30)35)27-22(20)13-24(32-27)18-14-31-34(2)15-18/h5,7-8,10-15,32H,3-4,6,9H2,1-2H3,(H2,30,35)(H,33,36).

What are the key properties of 2-(1-methylpyrazol-4-yl)-4-[2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-1H-indole-7-carboxamide?

2-(1-methylpyrazol-4-yl)-4-[2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-1H-indole-7-carboxamide has a molecular weight of 509.64 g/mol, XLogP of 5.84, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-methylpyrazol-4-yl)-4-[2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-1H-indole-7-carboxamide is sourced from PubChem (CID 86763017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).