9H-fluoren-9-ylmethyl 5-[[(4-chlorophenyl)-(2,3-difluorophenyl)methyl]carbamoyl]-2,3-dihydroindole-1-carboxylate

C37H27ClF2N2O3 — CID 166348156

IUPAC9H-fluoren-9-ylmethyl 5-[[(4-chlorophenyl)-(2,3-difluorophenyl)methyl]carbamoyl]-2,3-dihydroindole-1-carboxylate
SMILESO=C(NC(c1ccc(Cl)cc1)c1cccc(F)c1F)c1ccc2c(c1)CCN2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C37H27ClF2N2O3/c38-25-15-12-22(13-16-25)35(30-10-5-11-32(39)34(30)40)41-36(43)24-14-17-33-23(20-24)18-19-42(33)37(44)45-21-31-28-8-3-1-6-26(28)27-7-2-4-9-29(27)31/h1-17,20,31,35H,18-19,21H2,(H,41,43)
InChIKeyOQWMIFZVYNUSGM-UHFFFAOYSA-N
MW621.08 g/mol
LogP8.45
Rot. Bonds6

About 9H-fluoren-9-ylmethyl 5-[[(4-chlorophenyl)-(2,3-difluorophenyl)methyl]carbamoyl]-2,3-dihydroindole-1-carboxylate

9H-fluoren-9-ylmethyl 5-[[(4-chlorophenyl)-(2,3-difluorophenyl)methyl]carbamoyl]-2,3-dihydroindole-1-carboxylate (PubChem CID 166348156) has the molecular formula C37H27ClF2N2O3 and a molecular weight of 621.08 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 5-[[(4-chlorophenyl)-(2,3-difluorophenyl)methyl]carbamoyl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 5-[[(4-chlorophenyl)-(2,3-difluorophenyl)methyl]carbamoyl]-2,3-dihydroindole-1-carboxylate
PubChem CID166348156
Molecular FormulaC37H27ClF2N2O3
Molecular Weight621.08 g/mol
Exact Mass620.17
IUPAC Name9H-fluoren-9-ylmethyl 5-[[(4-chlorophenyl)-(2,3-difluorophenyl)methyl]carbamoyl]-2,3-dihydroindole-1-carboxylate
SMILESO=C(NC(c1ccc(Cl)cc1)c1cccc(F)c1F)c1ccc2c(c1)CCN2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C37H27ClF2N2O3/c38-25-15-12-22(13-16-25)35(30-10-5-11-32(39)34(30)40)41-36(43)24-14-17-33-23(20-24)18-19-42(33)37(44)45-21-31-28-8-3-1-6-26(28)27-7-2-4-9-29(27)31/h1-17,20,31,35H,18-19,21H2,(H,41,43)
InChIKeyOQWMIFZVYNUSGM-UHFFFAOYSA-N
XLogP8.45
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.08
LogP ≤ 58.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(9H-fluoren-9-ylmethoxycarbonyl)-2,3-dihydroindole-5-carboxylic acid
CID 63404851
1-acetyl-N-[(4-chlorophenyl)-thiophen-3-ylmethyl]-2,3-dihydroindole-5-carboxamide
CID 60580165
1-(2,3-difluorobenzoyl)-N-(1-phenylpropyl)-2,3-dihydroindole-5-carboxamide
CID 71109938
1-acetyl-N-[(4-chloro-3-fluorophenyl)-(2H-tetrazol-5-yl)methyl]-2,3-dihydroindole-5-carboxamide
CID 86796507
1-acetyl-N-[1-(3,4-difluorophenyl)ethyl]-2,3-dihydroindole-5-carboxamide
CID 24532068
6-bromo-1-(9H-fluoren-9-ylmethoxycarbonyl)-2,3-dihydroindole-4-carboxylic acid
CID 155970936
N-[(S)-(4-chlorophenyl)-phenylmethyl]-3-fluorobenzamide
CID 973229
(1R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 86309425
N-[(4-chloro-2-fluorophenyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide
CID 121264206
(2S)-5-(dimethylamino)-5-oxo-2-[(1-phenylmethoxycarbonyl-2,3-dihydroindole-5-carbonyl)amino]pentanoic acid
CID 67612733
methyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-2,3-dihydroindole-5-carboxylate
CID 55514242
N-[(4-chloro-2-fluorophenyl)-(4-chlorophenyl)methyl]-4-cyano-3-methoxybenzamide
CID 121264329

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 5-[[(4-chlorophenyl)-(2,3-difluorophenyl)methyl]carbamoyl]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 5-[[(4-chlorophenyl)-(2,3-difluorophenyl)methyl]carbamoyl]-2,3-dihydroindole-1-carboxylate (CID 166348156) is 9H-fluoren-9-ylmethyl 5-[[(4-chlorophenyl)-(2,3-difluorophenyl)methyl]carbamoyl]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 5-[[(4-chlorophenyl)-(2,3-difluorophenyl)methyl]carbamoyl]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 5-[[(4-chlorophenyl)-(2,3-difluorophenyl)methyl]carbamoyl]-2,3-dihydroindole-1-carboxylate is O=C(NC(c1ccc(Cl)cc1)c1cccc(F)c1F)c1ccc2c(c1)CCN2C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl 5-[[(4-chlorophenyl)-(2,3-difluorophenyl)methyl]carbamoyl]-2,3-dihydroindole-1-carboxylate?
The InChIKey is OQWMIFZVYNUSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27ClF2N2O3/c38-25-15-12-22(13-16-25)35(30-10-5-11-32(39)34(30)40)41-36(43)24-14-17-33-23(20-24)18-19-42(33)37(44)45-21-31-28-8-3-1-6-26(28)27-7-2-4-9-29(27)31/h1-17,20,31,35H,18-19,21H2,(H,41,43).
What are the key properties of 9H-fluoren-9-ylmethyl 5-[[(4-chlorophenyl)-(2,3-difluorophenyl)methyl]carbamoyl]-2,3-dihydroindole-1-carboxylate?
9H-fluoren-9-ylmethyl 5-[[(4-chlorophenyl)-(2,3-difluorophenyl)methyl]carbamoyl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 621.08 g/mol, XLogP of 8.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 5-[[(4-chlorophenyl)-(2,3-difluorophenyl)methyl]carbamoyl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 166348156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).