5-chloro-1-[[3-[9H-fluoren-9-yl(methoxycarbonyl)amino]phenyl]methyl]-3-(2-fluorophenyl)indole-2-carboxylic acid

C37H26ClFN2O4 — CID 66673276

IUPAC5-chloro-1-[[3-[9H-fluoren-9-yl(methoxycarbonyl)amino]phenyl]methyl]-3-(2-fluorophenyl)indole-2-carboxylic acid
SMILESCOC(=O)N(c1cccc(Cn2c(C(=O)O)c(-c3ccccc3F)c3cc(Cl)ccc32)c1)C1c2ccccc2-c2ccccc21
InChIInChI=1S/C37H26ClFN2O4/c1-45-37(44)41(34-27-13-4-2-11-25(27)26-12-3-5-14-28(26)34)24-10-8-9-22(19-24)21-40-32-18-17-23(38)20-30(32)33(35(40)36(42)43)29-15-6-7-16-31(29)39/h2-20,34H,21H2,1H3,(H,42,43)
InChIKeyAWIKDZFCRAPBOF-UHFFFAOYSA-N
MW617.08 g/mol
LogP9.19
Rot. Bonds6

About 5-chloro-1-[[3-[9H-fluoren-9-yl(methoxycarbonyl)amino]phenyl]methyl]-3-(2-fluorophenyl)indole-2-carboxylic acid

5-chloro-1-[[3-[9H-fluoren-9-yl(methoxycarbonyl)amino]phenyl]methyl]-3-(2-fluorophenyl)indole-2-carboxylic acid (PubChem CID 66673276) has the molecular formula C37H26ClFN2O4 and a molecular weight of 617.08 g/mol. Its IUPAC name is 5-chloro-1-[[3-[9H-fluoren-9-yl(methoxycarbonyl)amino]phenyl]methyl]-3-(2-fluorophenyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-1-[[3-[9H-fluoren-9-yl(methoxycarbonyl)amino]phenyl]methyl]-3-(2-fluorophenyl)indole-2-carboxylic acid
PubChem CID66673276
Molecular FormulaC37H26ClFN2O4
Molecular Weight617.08 g/mol
Exact Mass616.16
IUPAC Name5-chloro-1-[[3-[9H-fluoren-9-yl(methoxycarbonyl)amino]phenyl]methyl]-3-(2-fluorophenyl)indole-2-carboxylic acid
SMILESCOC(=O)N(c1cccc(Cn2c(C(=O)O)c(-c3ccccc3F)c3cc(Cl)ccc32)c1)C1c2ccccc2-c2ccccc21
InChIInChI=1S/C37H26ClFN2O4/c1-45-37(44)41(34-27-13-4-2-11-25(27)26-12-3-5-14-28(26)34)24-10-8-9-22(19-24)21-40-32-18-17-23(38)20-30(32)33(35(40)36(42)43)29-15-6-7-16-31(29)39/h2-20,34H,21H2,1H3,(H,42,43)
InChIKeyAWIKDZFCRAPBOF-UHFFFAOYSA-N
XLogP9.19
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.08
LogP ≤ 59.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-chloro-1-[[3-[9H-fluoren-9-yl(methoxycarbonyl)amino]phenyl]methyl]-3-(2-fluorophenyl)indole-2-carboxylic acid with MolForge

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Related Compounds

1-[1-[(3-aminophenyl)methyl]-5-chloro-3-(2-fluorophenyl)indol-2-yl]ethanone
CID 58240973
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CID 71592108
3-(2-fluorophenyl)-1-(pyridin-4-ylmethyl)indole-2-carboxylic acid
CID 71592127
1-benzyl-3-(4-fluoro-3-methoxyphenyl)indole-2-carboxylic acid
CID 130234249
3-(2-fluorophenyl)-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid
CID 71592126
1-benzyl-3-(2-fluorophenyl)-5-methylpyrrolo[3,2-b]pyridine-2-carboxylic acid
CID 59490878
3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxylic acid
CID 25226741
3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]indole-2-carboxylic acid
CID 143773976
5-chloro-3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 158753406
5-chloro-3-(2,5-dioxopyrrolidin-1-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 159208922
2-benzyl-6-chloro-4-(3-chloro-4-fluorophenyl)-1-oxoisoquinoline-3-carboxylic acid
CID 23060617
2-benzyl-6-chloro-4-[3-(hydroxymethyl)phenyl]-1-oxoisoquinoline-3-carboxylic acid
CID 23060895

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[[3-[9H-fluoren-9-yl(methoxycarbonyl)amino]phenyl]methyl]-3-(2-fluorophenyl)indole-2-carboxylic acid?
The IUPAC name of 5-chloro-1-[[3-[9H-fluoren-9-yl(methoxycarbonyl)amino]phenyl]methyl]-3-(2-fluorophenyl)indole-2-carboxylic acid (CID 66673276) is 5-chloro-1-[[3-[9H-fluoren-9-yl(methoxycarbonyl)amino]phenyl]methyl]-3-(2-fluorophenyl)indole-2-carboxylic acid.
What is the SMILES notation for 5-chloro-1-[[3-[9H-fluoren-9-yl(methoxycarbonyl)amino]phenyl]methyl]-3-(2-fluorophenyl)indole-2-carboxylic acid?
The canonical SMILES for 5-chloro-1-[[3-[9H-fluoren-9-yl(methoxycarbonyl)amino]phenyl]methyl]-3-(2-fluorophenyl)indole-2-carboxylic acid is COC(=O)N(c1cccc(Cn2c(C(=O)O)c(-c3ccccc3F)c3cc(Cl)ccc32)c1)C1c2ccccc2-c2ccccc21.
What is the InChIKey of 5-chloro-1-[[3-[9H-fluoren-9-yl(methoxycarbonyl)amino]phenyl]methyl]-3-(2-fluorophenyl)indole-2-carboxylic acid?
The InChIKey is AWIKDZFCRAPBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26ClFN2O4/c1-45-37(44)41(34-27-13-4-2-11-25(27)26-12-3-5-14-28(26)34)24-10-8-9-22(19-24)21-40-32-18-17-23(38)20-30(32)33(35(40)36(42)43)29-15-6-7-16-31(29)39/h2-20,34H,21H2,1H3,(H,42,43).
What are the key properties of 5-chloro-1-[[3-[9H-fluoren-9-yl(methoxycarbonyl)amino]phenyl]methyl]-3-(2-fluorophenyl)indole-2-carboxylic acid?
5-chloro-1-[[3-[9H-fluoren-9-yl(methoxycarbonyl)amino]phenyl]methyl]-3-(2-fluorophenyl)indole-2-carboxylic acid has a molecular weight of 617.08 g/mol, XLogP of 9.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[[3-[9H-fluoren-9-yl(methoxycarbonyl)amino]phenyl]methyl]-3-(2-fluorophenyl)indole-2-carboxylic acid is sourced from PubChem (CID 66673276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).