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

C20H20ClN3O3 — CID 10596277

IUPAC5-chloro-N-[(2S,3R)-3-hydroxy-4-(methylamino)-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide
SMILESCNC(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C20H20ClN3O3/c1-22-20(27)18(25)16(9-12-5-3-2-4-6-12)24-19(26)17-11-13-10-14(21)7-8-15(13)23-17/h2-8,10-11,16,18,23,25H,9H2,1H3,(H,22,27)(H,24,26)/t16-,18+/m0/s1
InChIKeyJEVXXXLVYNUVNO-FUHWJXTLSA-N
MW385.85 g/mol
LogP2.27
Rot. Bonds6

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

5-chloro-N-[(2S,3R)-3-hydroxy-4-(methylamino)-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide (PubChem CID 10596277) has the molecular formula C20H20ClN3O3 and a molecular weight of 385.85 g/mol. Its IUPAC name is 5-chloro-N-[(2S,3R)-3-hydroxy-4-(methylamino)-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(2S,3R)-3-hydroxy-4-(methylamino)-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide
PubChem CID10596277
Molecular FormulaC20H20ClN3O3
Molecular Weight385.85 g/mol
Exact Mass385.12
IUPAC Name5-chloro-N-[(2S,3R)-3-hydroxy-4-(methylamino)-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide
SMILESCNC(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C20H20ClN3O3/c1-22-20(27)18(25)16(9-12-5-3-2-4-6-12)24-19(26)17-11-13-10-14(21)7-8-15(13)23-17/h2-8,10-11,16,18,23,25H,9H2,1H3,(H,22,27)(H,24,26)/t16-,18+/m0/s1
InChIKeyJEVXXXLVYNUVNO-FUHWJXTLSA-N
XLogP2.27
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S,3R)-3-hydroxy-4-(methylamino)-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-N-[(2S,3R)-3-hydroxy-4-(methylamino)-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide (CID 10596277) is 5-chloro-N-[(2S,3R)-3-hydroxy-4-(methylamino)-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(2S,3R)-3-hydroxy-4-(methylamino)-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(2S,3R)-3-hydroxy-4-(methylamino)-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide is CNC(=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-(methylamino)-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide?
The InChIKey is JEVXXXLVYNUVNO-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H20ClN3O3/c1-22-20(27)18(25)16(9-12-5-3-2-4-6-12)24-19(26)17-11-13-10-14(21)7-8-15(13)23-17/h2-8,10-11,16,18,23,25H,9H2,1H3,(H,22,27)(H,24,26)/t16-,18+/m0/s1.
What are the key properties of 5-chloro-N-[(2S,3R)-3-hydroxy-4-(methylamino)-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide?
5-chloro-N-[(2S,3R)-3-hydroxy-4-(methylamino)-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 385.85 g/mol, XLogP of 2.27, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2S,3R)-3-hydroxy-4-(methylamino)-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 10596277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).