4-[[[1-[(8-fluoronaphthalen-2-yl)methyl]-5-phenylsulfanylindole-7-carbonyl]amino]methyl]benzoic acid

C34H25FN2O3S — CID 176771580

IUPAC4-[[[1-[(8-fluoronaphthalen-2-yl)methyl]-5-phenylsulfanylindole-7-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cc(Sc3ccccc3)cc3ccn(Cc4ccc5cccc(F)c5c4)c23)cc1
InChIInChI=1S/C34H25FN2O3S/c35-31-8-4-5-24-12-11-23(17-29(24)31)21-37-16-15-26-18-28(41-27-6-2-1-3-7-27)19-30(32(26)37)33(38)36-20-22-9-13-25(14-10-22)34(39)40/h1-19H,20-21H2,(H,36,38)(H,39,40)
InChIKeyBXQCSHVRSIDDCB-UHFFFAOYSA-N
MW560.65 g/mol
LogP7.76
Rot. Bonds8

About 4-[[[1-[(8-fluoronaphthalen-2-yl)methyl]-5-phenylsulfanylindole-7-carbonyl]amino]methyl]benzoic acid

4-[[[1-[(8-fluoronaphthalen-2-yl)methyl]-5-phenylsulfanylindole-7-carbonyl]amino]methyl]benzoic acid (PubChem CID 176771580) has the molecular formula C34H25FN2O3S and a molecular weight of 560.65 g/mol. Its IUPAC name is 4-[[[1-[(8-fluoronaphthalen-2-yl)methyl]-5-phenylsulfanylindole-7-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[1-[(8-fluoronaphthalen-2-yl)methyl]-5-phenylsulfanylindole-7-carbonyl]amino]methyl]benzoic acid
PubChem CID176771580
Molecular FormulaC34H25FN2O3S
Molecular Weight560.65 g/mol
Exact Mass560.16
IUPAC Name4-[[[1-[(8-fluoronaphthalen-2-yl)methyl]-5-phenylsulfanylindole-7-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cc(Sc3ccccc3)cc3ccn(Cc4ccc5cccc(F)c5c4)c23)cc1
InChIInChI=1S/C34H25FN2O3S/c35-31-8-4-5-24-12-11-23(17-29(24)31)21-37-16-15-26-18-28(41-27-6-2-1-3-7-27)19-30(32(26)37)33(38)36-20-22-9-13-25(14-10-22)34(39)40/h1-19H,20-21H2,(H,36,38)(H,39,40)
InChIKeyBXQCSHVRSIDDCB-UHFFFAOYSA-N
XLogP7.76
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.65
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[[1-[(8-fluoronaphthalen-2-yl)methyl]-5-phenylsulfanylindole-7-carbonyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

(S)-4-(1-(1-(4-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 46890659
(S)-4-(1-(1-(3-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 24765671
2-[4-[[2,3-Dimethyl-5-[(3-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 71074567
3-[[3-(4-Naphthalen-2-ylindol-1-yl)phenyl]methylamino]benzoic acid
CID 53303356
3-[[3-(4-Phenylindol-1-yl)phenyl]methylsulfanyl]benzoic acid
CID 53247262
4-[(1S)-1-[[1-[(4-fluorophenyl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
CID 58125330
4-[[[5-Fluoro-1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid
CID 58306479
4-[[[1-(Isoquinolin-3-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoic acid
CID 58306558
4-[1-[[1-[[3-(Trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
CID 68192124
1-Benzyl-4-ethyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylic acid
CID 69227938
3-[(3,4-Difluorophenyl)methylcarbamoyl]-4-ethyl-2-propan-2-yl-1-(pyridin-3-ylmethyl)indole-6-carboxylic acid
CID 69228906
4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoic acid
CID 155390681

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-[(8-fluoronaphthalen-2-yl)methyl]-5-phenylsulfanylindole-7-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[1-[(8-fluoronaphthalen-2-yl)methyl]-5-phenylsulfanylindole-7-carbonyl]amino]methyl]benzoic acid (CID 176771580) is 4-[[[1-[(8-fluoronaphthalen-2-yl)methyl]-5-phenylsulfanylindole-7-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[1-[(8-fluoronaphthalen-2-yl)methyl]-5-phenylsulfanylindole-7-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[1-[(8-fluoronaphthalen-2-yl)methyl]-5-phenylsulfanylindole-7-carbonyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2cc(Sc3ccccc3)cc3ccn(Cc4ccc5cccc(F)c5c4)c23)cc1.
What is the InChIKey of 4-[[[1-[(8-fluoronaphthalen-2-yl)methyl]-5-phenylsulfanylindole-7-carbonyl]amino]methyl]benzoic acid?
The InChIKey is BXQCSHVRSIDDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25FN2O3S/c35-31-8-4-5-24-12-11-23(17-29(24)31)21-37-16-15-26-18-28(41-27-6-2-1-3-7-27)19-30(32(26)37)33(38)36-20-22-9-13-25(14-10-22)34(39)40/h1-19H,20-21H2,(H,36,38)(H,39,40).
What are the key properties of 4-[[[1-[(8-fluoronaphthalen-2-yl)methyl]-5-phenylsulfanylindole-7-carbonyl]amino]methyl]benzoic acid?
4-[[[1-[(8-fluoronaphthalen-2-yl)methyl]-5-phenylsulfanylindole-7-carbonyl]amino]methyl]benzoic acid has a molecular weight of 560.65 g/mol, XLogP of 7.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-[(8-fluoronaphthalen-2-yl)methyl]-5-phenylsulfanylindole-7-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 176771580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).