N-[2-(methylamino)-2-oxoethyl]-6-[2-(methylcarbamoyl)phenyl]sulfanyl-N-propyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carboxamide

C29H30N6O3S — CID 154979395

About N-[2-(methylamino)-2-oxoethyl]-6-[2-(methylcarbamoyl)phenyl]sulfanyl-N-propyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carboxamide

N-[2-(methylamino)-2-oxoethyl]-6-[2-(methylcarbamoyl)phenyl]sulfanyl-N-propyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carboxamide (PubChem CID 154979395) has the molecular formula C29H30N6O3S and a molecular weight of 542.67 g/mol. Its IUPAC name is N-[2-(methylamino)-2-oxoethyl]-6-[2-(methylcarbamoyl)phenyl]sulfanyl-N-propyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-(methylamino)-2-oxoethyl]-6-[2-(methylcarbamoyl)phenyl]sulfanyl-N-propyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carboxamide
• PubChem CID: 154979395
• Molecular Formula: C29H30N6O3S
• Molecular Weight: 542.67 g/mol
• Exact Mass: 542.21
• IUPAC Name: N-[2-(methylamino)-2-oxoethyl]-6-[2-(methylcarbamoyl)phenyl]sulfanyl-N-propyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carboxamide
• SMILES: CCCN(CC(=O)NC)C(=O)n1nc(/C=C/c2ccccn2)c2ccc(Sc3ccccc3C(=O)NC)cc21
• InChI: InChI=1S/C29H30N6O3S/c1-4-17-34(19-27(36)30-2)29(38)35-25-18-21(39-26-11-6-5-10-23(26)28(37)31-3)13-14-22(25)24(33-35)15-12-20-9-7-8-16-32-20/h5-16,18H,4,17,19H2,1-3H3,(H,30,36)(H,31,37)/b15-12+
• InChIKey: YHSPZQQNBHDYIQ-NTCAYCPXSA-N
• XLogP: 4.54
• TPSA: 109.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.67
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(methylamino)-2-oxoethyl]-6-[2-(methylcarbamoyl)phenyl]sulfanyl-N-propyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carboxamide?

The IUPAC name of N-[2-(methylamino)-2-oxoethyl]-6-[2-(methylcarbamoyl)phenyl]sulfanyl-N-propyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carboxamide (CID 154979395) is N-[2-(methylamino)-2-oxoethyl]-6-[2-(methylcarbamoyl)phenyl]sulfanyl-N-propyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carboxamide.

What is the SMILES notation for N-[2-(methylamino)-2-oxoethyl]-6-[2-(methylcarbamoyl)phenyl]sulfanyl-N-propyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carboxamide?

The canonical SMILES for N-[2-(methylamino)-2-oxoethyl]-6-[2-(methylcarbamoyl)phenyl]sulfanyl-N-propyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carboxamide is CCCN(CC(=O)NC)C(=O)n1nc(/C=C/c2ccccn2)c2ccc(Sc3ccccc3C(=O)NC)cc21.

What is the InChIKey of N-[2-(methylamino)-2-oxoethyl]-6-[2-(methylcarbamoyl)phenyl]sulfanyl-N-propyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carboxamide?

The InChIKey is YHSPZQQNBHDYIQ-NTCAYCPXSA-N. The full InChI is InChI=1S/C29H30N6O3S/c1-4-17-34(19-27(36)30-2)29(38)35-25-18-21(39-26-11-6-5-10-23(26)28(37)31-3)13-14-22(25)24(33-35)15-12-20-9-7-8-16-32-20/h5-16,18H,4,17,19H2,1-3H3,(H,30,36)(H,31,37)/b15-12+.

What are the key properties of N-[2-(methylamino)-2-oxoethyl]-6-[2-(methylcarbamoyl)phenyl]sulfanyl-N-propyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carboxamide?

N-[2-(methylamino)-2-oxoethyl]-6-[2-(methylcarbamoyl)phenyl]sulfanyl-N-propyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carboxamide has a molecular weight of 542.67 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(methylamino)-2-oxoethyl]-6-[2-(methylcarbamoyl)phenyl]sulfanyl-N-propyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carboxamide is sourced from PubChem (CID 154979395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).