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

C29H30N6O3S — CID 154979395

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[2-(methylamino)-2-oxoethyl]-6-[2-(methylcarbamoyl)phenyl]sulfanyl-N-propyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carboxamide
SMILESCCCN(CC(=O)NC)C(=O)n1nc(/C=C/c2ccccn2)c2ccc(Sc3ccccc3C(=O)NC)cc21
InChIInChI=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+
InChIKeyYHSPZQQNBHDYIQ-NTCAYCPXSA-N
MW542.67 g/mol
LogP4.54
Rot. Bonds9

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 NameN-[2-(methylamino)-2-oxoethyl]-6-[2-(methylcarbamoyl)phenyl]sulfanyl-N-propyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carboxamide
PubChem CID154979395
Molecular FormulaC29H30N6O3S
Molecular Weight542.67 g/mol
Exact Mass542.21
IUPAC NameN-[2-(methylamino)-2-oxoethyl]-6-[2-(methylcarbamoyl)phenyl]sulfanyl-N-propyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carboxamide
SMILESCCCN(CC(=O)NC)C(=O)n1nc(/C=C/c2ccccn2)c2ccc(Sc3ccccc3C(=O)NC)cc21
InChIInChI=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+
InChIKeyYHSPZQQNBHDYIQ-NTCAYCPXSA-N
XLogP4.54
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.67
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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).

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