[(1S,2S)-2-[[2-cyclopropyl-2-(4-fluorophenyl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamic acid

C21H21FN2O3 — CID 137441284

IUPAC[(1S,2S)-2-[[2-cyclopropyl-2-(4-fluorophenyl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamic acid
SMILESO=C(O)N[C@H]1c2ccccc2C[C@@H]1NC(=O)C(c1ccc(F)cc1)C1CC1
InChIInChI=1S/C21H21FN2O3/c22-15-9-7-13(8-10-15)18(12-5-6-12)20(25)23-17-11-14-3-1-2-4-16(14)19(17)24-21(26)27/h1-4,7-10,12,17-19,24H,5-6,11H2,(H,23,25)(H,26,27)/t17-,18?,19-/m0/s1
InChIKeyKQAYKGGKRDQIED-JVUMBYKBSA-N
MW368.41 g/mol
LogP3.37
Rot. Bonds5

About [(1S,2S)-2-[[2-cyclopropyl-2-(4-fluorophenyl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamic acid

[(1S,2S)-2-[[2-cyclopropyl-2-(4-fluorophenyl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamic acid (PubChem CID 137441284) has the molecular formula C21H21FN2O3 and a molecular weight of 368.41 g/mol. Its IUPAC name is [(1S,2S)-2-[[2-cyclopropyl-2-(4-fluorophenyl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamic acid.

Molecular Properties

Compound Name[(1S,2S)-2-[[2-cyclopropyl-2-(4-fluorophenyl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamic acid
PubChem CID137441284
Molecular FormulaC21H21FN2O3
Molecular Weight368.41 g/mol
Exact Mass368.15
IUPAC Name[(1S,2S)-2-[[2-cyclopropyl-2-(4-fluorophenyl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamic acid
SMILESO=C(O)N[C@H]1c2ccccc2C[C@@H]1NC(=O)C(c1ccc(F)cc1)C1CC1
InChIInChI=1S/C21H21FN2O3/c22-15-9-7-13(8-10-15)18(12-5-6-12)20(25)23-17-11-14-3-1-2-4-16(14)19(17)24-21(26)27/h1-4,7-10,12,17-19,24H,5-6,11H2,(H,23,25)(H,26,27)/t17-,18?,19-/m0/s1
InChIKeyKQAYKGGKRDQIED-JVUMBYKBSA-N
XLogP3.37
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [(1S,2S)-2-[[2-cyclopropyl-2-(4-fluorophenyl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamic acid with MolForge

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Related Compounds

[(1S,2S)-2-[2-(4-fluorophenyl)butanoylamino]-2,3-dihydro-1H-inden-1-yl]carbamic acid
CID 137441238
[(1S,2S)-2-[[(2S)-2-(4-fluorophenyl)butanoyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamic acid
CID 130277303
(2S)-N-[(1S,2S)-1-(2,2-difluoroethylamino)-2,3-dihydro-1H-inden-2-yl]-2-(4-fluorophenyl)propanamide
CID 137441352
(2S)-N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(4-fluorophenyl)butanamide
CID 130277790
N-benzyl-2-cyclopropyl-2-(4-fluorophenyl)acetamide
CID 110355576
tert-butyl N-[(2S)-2-[[2-(3-fluoroazetidin-1-yl)-2-(4-fluorophenyl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 130292960
2-amino-2-(4-fluorophenyl)-N-[(1R,2R)-1-methyl-2,3-dihydro-1H-inden-2-yl]acetamide;hydrochloride
CID 137441281
N-[(1R)-1-(4-fluorophenyl)-2-[(1-methoxy-2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]cyclopropanecarboxamide
CID 137441255
(2S)-2-(cyclopropylmethylamino)-2-(4-fluorophenyl)-N-[(1S,2S)-1-methoxy-2,3-dihydro-1H-inden-2-yl]acetamide
CID 137441244
2-(4-fluorophenyl)-N-[(1R,2R)-1-(3-hydroxyazetidin-1-yl)-2,3-dihydro-1H-inden-2-yl]propanamide
CID 137441290
2-cyclopropyl-2-(4-fluorophenyl)-N-propan-2-ylacetamide
CID 110355345
2-cyclopropyl-2-(4-fluorophenyl)-N-methyl-N-phenylacetamide
CID 110355956

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[[2-cyclopropyl-2-(4-fluorophenyl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamic acid?
The IUPAC name of [(1S,2S)-2-[[2-cyclopropyl-2-(4-fluorophenyl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamic acid (CID 137441284) is [(1S,2S)-2-[[2-cyclopropyl-2-(4-fluorophenyl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamic acid.
What is the SMILES notation for [(1S,2S)-2-[[2-cyclopropyl-2-(4-fluorophenyl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamic acid?
The canonical SMILES for [(1S,2S)-2-[[2-cyclopropyl-2-(4-fluorophenyl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamic acid is O=C(O)N[C@H]1c2ccccc2C[C@@H]1NC(=O)C(c1ccc(F)cc1)C1CC1.
What is the InChIKey of [(1S,2S)-2-[[2-cyclopropyl-2-(4-fluorophenyl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamic acid?
The InChIKey is KQAYKGGKRDQIED-JVUMBYKBSA-N. The full InChI is InChI=1S/C21H21FN2O3/c22-15-9-7-13(8-10-15)18(12-5-6-12)20(25)23-17-11-14-3-1-2-4-16(14)19(17)24-21(26)27/h1-4,7-10,12,17-19,24H,5-6,11H2,(H,23,25)(H,26,27)/t17-,18?,19-/m0/s1.
What are the key properties of [(1S,2S)-2-[[2-cyclopropyl-2-(4-fluorophenyl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamic acid?
[(1S,2S)-2-[[2-cyclopropyl-2-(4-fluorophenyl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamic acid has a molecular weight of 368.41 g/mol, XLogP of 3.37, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[[2-cyclopropyl-2-(4-fluorophenyl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamic acid is sourced from PubChem (CID 137441284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).