5-chloro-N-[(2S,3R)-3-hydroxy-4-[methyl(2-pyridin-2-ylethyl)amino]-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide

C27H27ClN4O3 — CID 10300097

IUPAC5-chloro-N-[(2S,3R)-3-hydroxy-4-[methyl(2-pyridin-2-ylethyl)amino]-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide
SMILESCN(CCc1ccccn1)C(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C27H27ClN4O3/c1-32(14-12-21-9-5-6-13-29-21)27(35)25(33)23(15-18-7-3-2-4-8-18)31-26(34)24-17-19-16-20(28)10-11-22(19)30-24/h2-11,13,16-17,23,25,30,33H,12,14-15H2,1H3,(H,31,34)/t23-,25+/m0/s1
InChIKeyVEWRJQNEFFFGQW-UKILVPOCSA-N
MW490.99 g/mol
LogP3.62
Rot. Bonds9

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

5-chloro-N-[(2S,3R)-3-hydroxy-4-[methyl(2-pyridin-2-ylethyl)amino]-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide (PubChem CID 10300097) has the molecular formula C27H27ClN4O3 and a molecular weight of 490.99 g/mol. Its IUPAC name is 5-chloro-N-[(2S,3R)-3-hydroxy-4-[methyl(2-pyridin-2-ylethyl)amino]-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(2S,3R)-3-hydroxy-4-[methyl(2-pyridin-2-ylethyl)amino]-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide
PubChem CID10300097
Molecular FormulaC27H27ClN4O3
Molecular Weight490.99 g/mol
Exact Mass490.18
IUPAC Name5-chloro-N-[(2S,3R)-3-hydroxy-4-[methyl(2-pyridin-2-ylethyl)amino]-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide
SMILESCN(CCc1ccccn1)C(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C27H27ClN4O3/c1-32(14-12-21-9-5-6-13-29-21)27(35)25(33)23(15-18-7-3-2-4-8-18)31-26(34)24-17-19-16-20(28)10-11-22(19)30-24/h2-11,13,16-17,23,25,30,33H,12,14-15H2,1H3,(H,31,34)/t23-,25+/m0/s1
InChIKeyVEWRJQNEFFFGQW-UKILVPOCSA-N
XLogP3.62
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.99
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S,3R)-3-hydroxy-4-[methyl(2-pyridin-2-ylethyl)amino]-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-N-[(2S,3R)-3-hydroxy-4-[methyl(2-pyridin-2-ylethyl)amino]-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide (CID 10300097) is 5-chloro-N-[(2S,3R)-3-hydroxy-4-[methyl(2-pyridin-2-ylethyl)amino]-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(2S,3R)-3-hydroxy-4-[methyl(2-pyridin-2-ylethyl)amino]-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(2S,3R)-3-hydroxy-4-[methyl(2-pyridin-2-ylethyl)amino]-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide is CN(CCc1ccccn1)C(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(Cl)ccc2[nH]1.
What is the InChIKey of 5-chloro-N-[(2S,3R)-3-hydroxy-4-[methyl(2-pyridin-2-ylethyl)amino]-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide?
The InChIKey is VEWRJQNEFFFGQW-UKILVPOCSA-N. The full InChI is InChI=1S/C27H27ClN4O3/c1-32(14-12-21-9-5-6-13-29-21)27(35)25(33)23(15-18-7-3-2-4-8-18)31-26(34)24-17-19-16-20(28)10-11-22(19)30-24/h2-11,13,16-17,23,25,30,33H,12,14-15H2,1H3,(H,31,34)/t23-,25+/m0/s1.
What are the key properties of 5-chloro-N-[(2S,3R)-3-hydroxy-4-[methyl(2-pyridin-2-ylethyl)amino]-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide?
5-chloro-N-[(2S,3R)-3-hydroxy-4-[methyl(2-pyridin-2-ylethyl)amino]-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 490.99 g/mol, XLogP of 3.62, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2S,3R)-3-hydroxy-4-[methyl(2-pyridin-2-ylethyl)amino]-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 10300097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).