[(3S,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-5-oxooxolan-3-yl]carbamic acid

C14H12ClN3O5 — CID 67056443

IUPAC[(3S,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-5-oxooxolan-3-yl]carbamic acid
SMILESO=C(O)N[C@@H]1COC(=O)[C@H]1NC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C14H12ClN3O5/c15-7-1-2-8-6(3-7)4-9(16-8)12(19)18-11-10(17-14(21)22)5-23-13(11)20/h1-4,10-11,16-17H,5H2,(H,18,19)(H,21,22)/t10-,11+/m1/s1
InChIKeyWZMDJXWFUZBMOO-MNOVXSKESA-N
MW337.72 g/mol
LogP1.11
Rot. Bonds3

About [(3S,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-5-oxooxolan-3-yl]carbamic acid

[(3S,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-5-oxooxolan-3-yl]carbamic acid (PubChem CID 67056443) has the molecular formula C14H12ClN3O5 and a molecular weight of 337.72 g/mol. Its IUPAC name is [(3S,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-5-oxooxolan-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-5-oxooxolan-3-yl]carbamic acid
PubChem CID67056443
Molecular FormulaC14H12ClN3O5
Molecular Weight337.72 g/mol
Exact Mass337.05
IUPAC Name[(3S,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-5-oxooxolan-3-yl]carbamic acid
SMILESO=C(O)N[C@@H]1COC(=O)[C@H]1NC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C14H12ClN3O5/c15-7-1-2-8-6(3-7)4-9(16-8)12(19)18-11-10(17-14(21)22)5-23-13(11)20/h1-4,10-11,16-17H,5H2,(H,18,19)(H,21,22)/t10-,11+/m1/s1
InChIKeyWZMDJXWFUZBMOO-MNOVXSKESA-N
XLogP1.11
TPSA120.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.72
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-2-oxooxolan-3-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 59677079
5-chloro-N-cyclopropyl-1H-indole-2-carboxamide
CID 53016250
N-[(4R)-4-amino-2-oxopyrrolidin-3-yl]-5-chloro-1H-indole-2-carboxamide
CID 141094418
[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(hydroxymethyl)cyclohexyl]carbamic acid
CID 67056497
N-[(1R,6S)-6-aminocyclohex-3-en-1-yl]-5-chloro-1H-indole-2-carboxamide
CID 18442852
N-[(1R,2R)-2-aminocyclopentyl]-5-chloro-1H-indole-2-carboxamide
CID 18442871
5-chloro-N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-1H-indole-2-carboxamide
CID 154568197
5-chloro-N-[(3R)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-indole-2-carboxamide
CID 11674808
N-[(4S)-1-acetyl-3-hydroxypiperidin-4-yl]-5-chloro-1H-indole-2-carboxamide
CID 163527865
N-[(3aS,5R,6S,7aR)-6-amino-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-5-chloro-1H-indole-2-carboxamide
CID 68905442
N-[(3aR,5R,6S,7aS)-6-amino-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-5-chloro-1H-indole-2-carboxamide
CID 68907064
5-chloro-N-[(1S,2S)-1-(methanesulfonamido)-2,3-dihydro-1H-inden-2-yl]-1H-indole-2-carboxamide
CID 24887280

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-5-oxooxolan-3-yl]carbamic acid?
The IUPAC name of [(3S,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-5-oxooxolan-3-yl]carbamic acid (CID 67056443) is [(3S,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-5-oxooxolan-3-yl]carbamic acid.
What is the SMILES notation for [(3S,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-5-oxooxolan-3-yl]carbamic acid?
The canonical SMILES for [(3S,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-5-oxooxolan-3-yl]carbamic acid is O=C(O)N[C@@H]1COC(=O)[C@H]1NC(=O)c1cc2cc(Cl)ccc2[nH]1.
What is the InChIKey of [(3S,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-5-oxooxolan-3-yl]carbamic acid?
The InChIKey is WZMDJXWFUZBMOO-MNOVXSKESA-N. The full InChI is InChI=1S/C14H12ClN3O5/c15-7-1-2-8-6(3-7)4-9(16-8)12(19)18-11-10(17-14(21)22)5-23-13(11)20/h1-4,10-11,16-17H,5H2,(H,18,19)(H,21,22)/t10-,11+/m1/s1.
What are the key properties of [(3S,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-5-oxooxolan-3-yl]carbamic acid?
[(3S,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-5-oxooxolan-3-yl]carbamic acid has a molecular weight of 337.72 g/mol, XLogP of 1.11, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-5-oxooxolan-3-yl]carbamic acid is sourced from PubChem (CID 67056443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).