5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(2S)-1-oxo-1-[[(1R)-1-pyridin-4-ylethyl]amino]propan-2-yl]-1H-indole-2-carboxamide

C27H27ClN4O4S — CID 134815222

IUPAC5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(2S)-1-oxo-1-[[(1R)-1-pyridin-4-ylethyl]amino]propan-2-yl]-1H-indole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@@H](C)C(=O)N[C@H](C)c3ccncc3)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C27H27ClN4O4S/c1-15-11-16(2)13-21(12-15)37(35,36)25-22-14-20(28)5-6-23(22)32-24(25)27(34)31-18(4)26(33)30-17(3)19-7-9-29-10-8-19/h5-14,17-18,32H,1-4H3,(H,30,33)(H,31,34)/t17-,18+/m1/s1
InChIKeyZNOGCBHMCBWPGW-MSOLQXFVSA-N
MW539.06 g/mol
LogP4.66
Rot. Bonds7

About 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(2S)-1-oxo-1-[[(1R)-1-pyridin-4-ylethyl]amino]propan-2-yl]-1H-indole-2-carboxamide

5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(2S)-1-oxo-1-[[(1R)-1-pyridin-4-ylethyl]amino]propan-2-yl]-1H-indole-2-carboxamide (PubChem CID 134815222) has the molecular formula C27H27ClN4O4S and a molecular weight of 539.06 g/mol. Its IUPAC name is 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(2S)-1-oxo-1-[[(1R)-1-pyridin-4-ylethyl]amino]propan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(2S)-1-oxo-1-[[(1R)-1-pyridin-4-ylethyl]amino]propan-2-yl]-1H-indole-2-carboxamide
PubChem CID134815222
Molecular FormulaC27H27ClN4O4S
Molecular Weight539.06 g/mol
Exact Mass538.14
IUPAC Name5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(2S)-1-oxo-1-[[(1R)-1-pyridin-4-ylethyl]amino]propan-2-yl]-1H-indole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@@H](C)C(=O)N[C@H](C)c3ccncc3)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C27H27ClN4O4S/c1-15-11-16(2)13-21(12-15)37(35,36)25-22-14-20(28)5-6-23(22)32-24(25)27(34)31-18(4)26(33)30-17(3)19-7-9-29-10-8-19/h5-14,17-18,32H,1-4H3,(H,30,33)(H,31,34)/t17-,18+/m1/s1
InChIKeyZNOGCBHMCBWPGW-MSOLQXFVSA-N
XLogP4.66
TPSA121.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.06
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(2S)-1-oxo-1-[[(1R)-1-pyridin-4-ylethyl]amino]propan-2-yl]-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(2S)-1-oxo-1-[[(1R)-1-pyridin-4-ylethyl]amino]propan-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(2S)-1-oxo-1-[[(1R)-1-pyridin-4-ylethyl]amino]propan-2-yl]-1H-indole-2-carboxamide (CID 134815222) is 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(2S)-1-oxo-1-[[(1R)-1-pyridin-4-ylethyl]amino]propan-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(2S)-1-oxo-1-[[(1R)-1-pyridin-4-ylethyl]amino]propan-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(2S)-1-oxo-1-[[(1R)-1-pyridin-4-ylethyl]amino]propan-2-yl]-1H-indole-2-carboxamide is Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@@H](C)C(=O)N[C@H](C)c3ccncc3)[nH]c3ccc(Cl)cc23)c1.
What is the InChIKey of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(2S)-1-oxo-1-[[(1R)-1-pyridin-4-ylethyl]amino]propan-2-yl]-1H-indole-2-carboxamide?
The InChIKey is ZNOGCBHMCBWPGW-MSOLQXFVSA-N. The full InChI is InChI=1S/C27H27ClN4O4S/c1-15-11-16(2)13-21(12-15)37(35,36)25-22-14-20(28)5-6-23(22)32-24(25)27(34)31-18(4)26(33)30-17(3)19-7-9-29-10-8-19/h5-14,17-18,32H,1-4H3,(H,30,33)(H,31,34)/t17-,18+/m1/s1.
What are the key properties of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(2S)-1-oxo-1-[[(1R)-1-pyridin-4-ylethyl]amino]propan-2-yl]-1H-indole-2-carboxamide?
5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(2S)-1-oxo-1-[[(1R)-1-pyridin-4-ylethyl]amino]propan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 539.06 g/mol, XLogP of 4.66, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(2S)-1-oxo-1-[[(1R)-1-pyridin-4-ylethyl]amino]propan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 134815222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).