(2R)-2-[(1R,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]propanoic acid

C21H19ClN2O3 — CID 68930958

IUPAC(2R)-2-[(1R,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]propanoic acid
SMILESC[C@@H](C(=O)O)[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C21H19ClN2O3/c1-11(21(26)27)19-15-5-3-2-4-12(15)9-17(19)24-20(25)18-10-13-8-14(22)6-7-16(13)23-18/h2-8,10-11,17,19,23H,9H2,1H3,(H,24,25)(H,26,27)/t11-,17-,19-/m1/s1
InChIKeyZLUJEYQKGZWVKZ-BAXPTACRSA-N
MW382.85 g/mol
LogP3.98
Rot. Bonds4

About (2R)-2-[(1R,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]propanoic acid

(2R)-2-[(1R,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]propanoic acid (PubChem CID 68930958) has the molecular formula C21H19ClN2O3 and a molecular weight of 382.85 g/mol. Its IUPAC name is (2R)-2-[(1R,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(1R,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]propanoic acid
PubChem CID68930958
Molecular FormulaC21H19ClN2O3
Molecular Weight382.85 g/mol
Exact Mass382.11
IUPAC Name(2R)-2-[(1R,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]propanoic acid
SMILESC[C@@H](C(=O)O)[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C21H19ClN2O3/c1-11(21(26)27)19-15-5-3-2-4-12(15)9-17(19)24-20(25)18-10-13-8-14(22)6-7-16(13)23-18/h2-8,10-11,17,19,23H,9H2,1H3,(H,24,25)(H,26,27)/t11-,17-,19-/m1/s1
InChIKeyZLUJEYQKGZWVKZ-BAXPTACRSA-N
XLogP3.98
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

5-chloro-N-[(1S,2S)-1-(methanesulfonamido)-2,3-dihydro-1H-inden-2-yl]-1H-indole-2-carboxamide
CID 24887280
5-chloro-N-[(1R,4R)-3-oxo-1-propan-2-yl-1,2,4,5-tetrahydro-2-benzazepin-4-yl]-1H-indole-2-carboxamide
CID 163415310
ethane;(2S)-4-methoxy-2-[2-[(5-methyl-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]butanoic acid
CID 143271418
5-chloro-N-[(2R,4R)-4-(methylcarbamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-indole-2-carboxamide
CID 11625122
N-[(1R)-1-[butanoyl(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-2-yl]-5-chloro-1H-indole-2-carboxamide
CID 143006254
5-chloro-N-[(3R)-3-[(3R,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-indole-2-carboxamide
CID 11510762
5-chloro-N-[(1S)-1-phenylethyl]-1H-indole-2-carboxamide
CID 7323927
2-[[(1R,2R)-2-[(5-fluoro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]methoxy]propanoic acid
CID 11516790
ethyl (1S)-2-[[acetyl-[(1S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]amino]methyl]cyclopropane-1-carboxylate
CID 24886756
5-chloro-N-cyclopropyl-1H-indole-2-carboxamide
CID 53016250
5-chloro-N-(3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl)-1H-indole-2-carboxamide
CID 10089456
2-[(1R,2R)-2-[(5-chloro-6-fluoro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 46891446

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]propanoic acid?
The IUPAC name of (2R)-2-[(1R,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]propanoic acid (CID 68930958) is (2R)-2-[(1R,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[(1R,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]propanoic acid?
The canonical SMILES for (2R)-2-[(1R,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]propanoic acid is C[C@@H](C(=O)O)[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2cc(Cl)ccc2[nH]1.
What is the InChIKey of (2R)-2-[(1R,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]propanoic acid?
The InChIKey is ZLUJEYQKGZWVKZ-BAXPTACRSA-N. The full InChI is InChI=1S/C21H19ClN2O3/c1-11(21(26)27)19-15-5-3-2-4-12(15)9-17(19)24-20(25)18-10-13-8-14(22)6-7-16(13)23-18/h2-8,10-11,17,19,23H,9H2,1H3,(H,24,25)(H,26,27)/t11-,17-,19-/m1/s1.
What are the key properties of (2R)-2-[(1R,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]propanoic acid?
(2R)-2-[(1R,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]propanoic acid has a molecular weight of 382.85 g/mol, XLogP of 3.98, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1R,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]propanoic acid is sourced from PubChem (CID 68930958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).