sodium 1-[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoyl]azetidine-3-carboxylate

C22H19ClN3NaO4 — CID 70097424

IUPACsodium 1-[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoyl]azetidine-3-carboxylate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)N1CC(C(=O)[O-])C1)c1cc2cc(Cl)ccc2[nH]1.[Na+]
InChIInChI=1S/C22H20ClN3O4.Na/c23-16-6-7-17-14(9-16)10-18(24-17)20(27)25-19(8-13-4-2-1-3-5-13)21(28)26-11-15(12-26)22(29)30;/h1-7,9-10,15,19,24H,8,11-12H2,(H,25,27)(H,29,30);/q;+1/p-1/t19-;/m0./s1
InChIKeyNDMMXYWZOHSVKS-FYZYNONXSA-M
MW447.85 g/mol
LogP-1.63
Rot. Bonds6

About sodium 1-[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoyl]azetidine-3-carboxylate

sodium 1-[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoyl]azetidine-3-carboxylate (PubChem CID 70097424) has the molecular formula C22H19ClN3NaO4 and a molecular weight of 447.85 g/mol. Its IUPAC name is sodium 1-[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoyl]azetidine-3-carboxylate.

Molecular Properties

Compound Namesodium 1-[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoyl]azetidine-3-carboxylate
PubChem CID70097424
Molecular FormulaC22H19ClN3NaO4
Molecular Weight447.85 g/mol
Exact Mass447.10
IUPAC Namesodium 1-[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoyl]azetidine-3-carboxylate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)N1CC(C(=O)[O-])C1)c1cc2cc(Cl)ccc2[nH]1.[Na+]
InChIInChI=1S/C22H20ClN3O4.Na/c23-16-6-7-17-14(9-16)10-18(24-17)20(27)25-19(8-13-4-2-1-3-5-13)21(28)26-11-15(12-26)22(29)30;/h1-7,9-10,15,19,24H,8,11-12H2,(H,25,27)(H,29,30);/q;+1/p-1/t19-;/m0./s1
InChIKeyNDMMXYWZOHSVKS-FYZYNONXSA-M
XLogP-1.63
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.85
LogP ≤ 5-1.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-N-[(2S)-1-oxo-1-(3-oxopiperazin-1-yl)-3-phenylpropan-2-yl]-1H-indole-2-carboxamide
CID 20679219
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)-1-(4-hydroxy-2-iminopiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide
CID 159864794
5-chloro-N-[1-oxo-3-phenyl-1-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]propan-2-yl]-1H-indole-2-carboxamide
CID 54053006
(2S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid
CID 10809326
methyl (2S)-2-amino-3-phenylpropanoate;methyl (2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoate;hydrochloride
CID 67759859
5-chloro-N-[(2S)-1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]-1H-indole-2-carboxamide
CID 71540036
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
methyl (2R,3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoate
CID 10524239
5-chloro-N-[(2S)-1-[[5-(1,2-dihydroxyethyl)-2-pyridinyl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide
CID 71533537
5-chloro-N-[(2S)-1-oxo-1-[4-(trifluoromethoxy)piperidin-1-yl]butan-2-yl]-1H-indole-2-carboxamide
CID 176993914

Frequently Asked Questions

What is the IUPAC name of sodium 1-[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoyl]azetidine-3-carboxylate?
The IUPAC name of sodium 1-[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoyl]azetidine-3-carboxylate (CID 70097424) is sodium 1-[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoyl]azetidine-3-carboxylate.
What is the SMILES notation for sodium 1-[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoyl]azetidine-3-carboxylate?
The canonical SMILES for sodium 1-[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoyl]azetidine-3-carboxylate is O=C(N[C@@H](Cc1ccccc1)C(=O)N1CC(C(=O)[O-])C1)c1cc2cc(Cl)ccc2[nH]1.[Na+].
What is the InChIKey of sodium 1-[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoyl]azetidine-3-carboxylate?
The InChIKey is NDMMXYWZOHSVKS-FYZYNONXSA-M. The full InChI is InChI=1S/C22H20ClN3O4.Na/c23-16-6-7-17-14(9-16)10-18(24-17)20(27)25-19(8-13-4-2-1-3-5-13)21(28)26-11-15(12-26)22(29)30;/h1-7,9-10,15,19,24H,8,11-12H2,(H,25,27)(H,29,30);/q;+1/p-1/t19-;/m0./s1.
What are the key properties of sodium 1-[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoyl]azetidine-3-carboxylate?
sodium 1-[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoyl]azetidine-3-carboxylate has a molecular weight of 447.85 g/mol, XLogP of -1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoyl]azetidine-3-carboxylate is sourced from PubChem (CID 70097424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).