(5-chloro-1H-indol-2-yl) N-[(2S,3R)-3-hydroxy-4-(3-hydroxyazetidin-1-yl)-4-oxo-1-phenylbutan-2-yl]carbamate

C22H22ClN3O5 — CID 70204008

IUPAC(5-chloro-1H-indol-2-yl) N-[(2S,3R)-3-hydroxy-4-(3-hydroxyazetidin-1-yl)-4-oxo-1-phenylbutan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N1CC(O)C1)Oc1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C22H22ClN3O5/c23-15-6-7-17-14(9-15)10-19(24-17)31-22(30)25-18(8-13-4-2-1-3-5-13)20(28)21(29)26-11-16(27)12-26/h1-7,9-10,16,18,20,24,27-28H,8,11-12H2,(H,25,30)/t18-,20+/m0/s1
InChIKeyOHVBVUXUGYCFRR-AZUAARDMSA-N
MW443.89 g/mol
LogP2.09
Rot. Bonds6

About (5-chloro-1H-indol-2-yl) N-[(2S,3R)-3-hydroxy-4-(3-hydroxyazetidin-1-yl)-4-oxo-1-phenylbutan-2-yl]carbamate

(5-chloro-1H-indol-2-yl) N-[(2S,3R)-3-hydroxy-4-(3-hydroxyazetidin-1-yl)-4-oxo-1-phenylbutan-2-yl]carbamate (PubChem CID 70204008) has the molecular formula C22H22ClN3O5 and a molecular weight of 443.89 g/mol. Its IUPAC name is (5-chloro-1H-indol-2-yl) N-[(2S,3R)-3-hydroxy-4-(3-hydroxyazetidin-1-yl)-4-oxo-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Name(5-chloro-1H-indol-2-yl) N-[(2S,3R)-3-hydroxy-4-(3-hydroxyazetidin-1-yl)-4-oxo-1-phenylbutan-2-yl]carbamate
PubChem CID70204008
Molecular FormulaC22H22ClN3O5
Molecular Weight443.89 g/mol
Exact Mass443.12
IUPAC Name(5-chloro-1H-indol-2-yl) N-[(2S,3R)-3-hydroxy-4-(3-hydroxyazetidin-1-yl)-4-oxo-1-phenylbutan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N1CC(O)C1)Oc1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C22H22ClN3O5/c23-15-6-7-17-14(9-15)10-19(24-17)31-22(30)25-18(8-13-4-2-1-3-5-13)20(28)21(29)26-11-16(27)12-26/h1-7,9-10,16,18,20,24,27-28H,8,11-12H2,(H,25,30)/t18-,20+/m0/s1
InChIKeyOHVBVUXUGYCFRR-AZUAARDMSA-N
XLogP2.09
TPSA114.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.89
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-[(3R)-4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide
CID 56993696
5-chloro-N-[(2S,3R)-4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide;ethanol;molecular hydrogen
CID 161433311
5-chloro-N-[(2S,3R)-4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide;5-chloro-N-[(2S,3R)-3-hydroxy-4-[methoxy(methyl)amino]-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide
CID 158609195
(2S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid
CID 10809326
benzyl N-[(2S,3R)-4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 67550665
methyl (2R,3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoate
CID 10524239
sodium 1-[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoyl]azetidine-3-carboxylate
CID 70097424
5-chloro-N-[(2S,3S)-3-hydroxy-4-oxo-1-phenyl-4-pyrrolidin-1-ylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 59753679
5-chloro-N-[(2S,3R)-4-[2-(dimethylamino)ethyl-methylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide
CID 91381965
5-chloro-N-[(2S)-1-(4-hydroxy-2-iminopiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide
CID 159864794
5-chloro-N-[(2S)-1-oxo-1-(3-oxopiperazin-1-yl)-3-phenylpropan-2-yl]-1H-indole-2-carboxamide
CID 20679219
N-(1-benzylpiperidin-4-yl)-5-chloro-1H-indole-2-carboxamide
CID 2814764

Frequently Asked Questions

What is the IUPAC name of (5-chloro-1H-indol-2-yl) N-[(2S,3R)-3-hydroxy-4-(3-hydroxyazetidin-1-yl)-4-oxo-1-phenylbutan-2-yl]carbamate?
The IUPAC name of (5-chloro-1H-indol-2-yl) N-[(2S,3R)-3-hydroxy-4-(3-hydroxyazetidin-1-yl)-4-oxo-1-phenylbutan-2-yl]carbamate (CID 70204008) is (5-chloro-1H-indol-2-yl) N-[(2S,3R)-3-hydroxy-4-(3-hydroxyazetidin-1-yl)-4-oxo-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for (5-chloro-1H-indol-2-yl) N-[(2S,3R)-3-hydroxy-4-(3-hydroxyazetidin-1-yl)-4-oxo-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for (5-chloro-1H-indol-2-yl) N-[(2S,3R)-3-hydroxy-4-(3-hydroxyazetidin-1-yl)-4-oxo-1-phenylbutan-2-yl]carbamate is O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N1CC(O)C1)Oc1cc2cc(Cl)ccc2[nH]1.
What is the InChIKey of (5-chloro-1H-indol-2-yl) N-[(2S,3R)-3-hydroxy-4-(3-hydroxyazetidin-1-yl)-4-oxo-1-phenylbutan-2-yl]carbamate?
The InChIKey is OHVBVUXUGYCFRR-AZUAARDMSA-N. The full InChI is InChI=1S/C22H22ClN3O5/c23-15-6-7-17-14(9-15)10-19(24-17)31-22(30)25-18(8-13-4-2-1-3-5-13)20(28)21(29)26-11-16(27)12-26/h1-7,9-10,16,18,20,24,27-28H,8,11-12H2,(H,25,30)/t18-,20+/m0/s1.
What are the key properties of (5-chloro-1H-indol-2-yl) N-[(2S,3R)-3-hydroxy-4-(3-hydroxyazetidin-1-yl)-4-oxo-1-phenylbutan-2-yl]carbamate?
(5-chloro-1H-indol-2-yl) N-[(2S,3R)-3-hydroxy-4-(3-hydroxyazetidin-1-yl)-4-oxo-1-phenylbutan-2-yl]carbamate has a molecular weight of 443.89 g/mol, XLogP of 2.09, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1H-indol-2-yl) N-[(2S,3R)-3-hydroxy-4-(3-hydroxyazetidin-1-yl)-4-oxo-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 70204008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).