4-[1-[[1-[(7-fluoroquinolin-2-yl)methyl]-5-(3-methylsulfonylphenyl)indole-7-carbonyl]amino]cyclopropyl]benzoic acid

C36H28FN3O5S — CID 176771346

IUPAC4-[1-[[1-[(7-fluoroquinolin-2-yl)methyl]-5-(3-methylsulfonylphenyl)indole-7-carbonyl]amino]cyclopropyl]benzoic acid
SMILESCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3(c4ccc(C(=O)O)cc4)CC3)c3c(ccn3Cc3ccc4ccc(F)cc4n3)c2)c1
InChIInChI=1S/C36H28FN3O5S/c1-46(44,45)30-4-2-3-24(18-30)26-17-25-13-16-40(21-29-12-8-22-7-11-28(37)20-32(22)38-29)33(25)31(19-26)34(41)39-36(14-15-36)27-9-5-23(6-10-27)35(42)43/h2-13,16-20H,14-15,21H2,1H3,(H,39,41)(H,42,43)
InChIKeyDBKPVOHMDGEEKS-UHFFFAOYSA-N
MW633.70 g/mol
LogP6.56
Rot. Bonds8

About 4-[1-[[1-[(7-fluoroquinolin-2-yl)methyl]-5-(3-methylsulfonylphenyl)indole-7-carbonyl]amino]cyclopropyl]benzoic acid

4-[1-[[1-[(7-fluoroquinolin-2-yl)methyl]-5-(3-methylsulfonylphenyl)indole-7-carbonyl]amino]cyclopropyl]benzoic acid (PubChem CID 176771346) has the molecular formula C36H28FN3O5S and a molecular weight of 633.70 g/mol. Its IUPAC name is 4-[1-[[1-[(7-fluoroquinolin-2-yl)methyl]-5-(3-methylsulfonylphenyl)indole-7-carbonyl]amino]cyclopropyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[1-[(7-fluoroquinolin-2-yl)methyl]-5-(3-methylsulfonylphenyl)indole-7-carbonyl]amino]cyclopropyl]benzoic acid
PubChem CID176771346
Molecular FormulaC36H28FN3O5S
Molecular Weight633.70 g/mol
Exact Mass633.17
IUPAC Name4-[1-[[1-[(7-fluoroquinolin-2-yl)methyl]-5-(3-methylsulfonylphenyl)indole-7-carbonyl]amino]cyclopropyl]benzoic acid
SMILESCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3(c4ccc(C(=O)O)cc4)CC3)c3c(ccn3Cc3ccc4ccc(F)cc4n3)c2)c1
InChIInChI=1S/C36H28FN3O5S/c1-46(44,45)30-4-2-3-24(18-30)26-17-25-13-16-40(21-29-12-8-22-7-11-28(37)20-32(22)38-29)33(25)31(19-26)34(41)39-36(14-15-36)27-9-5-23(6-10-27)35(42)43/h2-13,16-20H,14-15,21H2,1H3,(H,39,41)(H,42,43)
InChIKeyDBKPVOHMDGEEKS-UHFFFAOYSA-N
XLogP6.56
TPSA118.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.70
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[1-[[1-[(7-fluoroquinolin-2-yl)methyl]-5-(3-methylsulfonylphenyl)indole-7-carbonyl]amino]cyclopropyl]benzoic acid with MolForge

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Related Compounds

Anthranilic acid deriv., 23
CID 25263377
Anthranilic acid deriv., 26
CID 25263380
Anthranilic acid deriv., 29
CID 25263383
2-[4-[[2,3-Dimethyl-5-[(3-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 71074567
4-[[[1-(Quinolin-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoic acid
CID 44515972
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-[(1S)-1-[[1-(isoquinolin-3-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]ethyl]benzoic acid
CID 58306592
4-[(1S)-1-[[5-fluoro-1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]ethyl]benzoic acid
CID 58306726
4-[(1S)-1-[[1-(quinolin-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]ethyl]benzoic acid
CID 58306823
4-[(1S)-1-[[1-[(6-fluoroquinolin-2-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
CID 58306866
4-[(1S)-1-[[1-[(7-fluoroquinolin-2-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
CID 58306972

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[1-[(7-fluoroquinolin-2-yl)methyl]-5-(3-methylsulfonylphenyl)indole-7-carbonyl]amino]cyclopropyl]benzoic acid?
The IUPAC name of 4-[1-[[1-[(7-fluoroquinolin-2-yl)methyl]-5-(3-methylsulfonylphenyl)indole-7-carbonyl]amino]cyclopropyl]benzoic acid (CID 176771346) is 4-[1-[[1-[(7-fluoroquinolin-2-yl)methyl]-5-(3-methylsulfonylphenyl)indole-7-carbonyl]amino]cyclopropyl]benzoic acid.
What is the SMILES notation for 4-[1-[[1-[(7-fluoroquinolin-2-yl)methyl]-5-(3-methylsulfonylphenyl)indole-7-carbonyl]amino]cyclopropyl]benzoic acid?
The canonical SMILES for 4-[1-[[1-[(7-fluoroquinolin-2-yl)methyl]-5-(3-methylsulfonylphenyl)indole-7-carbonyl]amino]cyclopropyl]benzoic acid is CS(=O)(=O)c1cccc(-c2cc(C(=O)NC3(c4ccc(C(=O)O)cc4)CC3)c3c(ccn3Cc3ccc4ccc(F)cc4n3)c2)c1.
What is the InChIKey of 4-[1-[[1-[(7-fluoroquinolin-2-yl)methyl]-5-(3-methylsulfonylphenyl)indole-7-carbonyl]amino]cyclopropyl]benzoic acid?
The InChIKey is DBKPVOHMDGEEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28FN3O5S/c1-46(44,45)30-4-2-3-24(18-30)26-17-25-13-16-40(21-29-12-8-22-7-11-28(37)20-32(22)38-29)33(25)31(19-26)34(41)39-36(14-15-36)27-9-5-23(6-10-27)35(42)43/h2-13,16-20H,14-15,21H2,1H3,(H,39,41)(H,42,43).
What are the key properties of 4-[1-[[1-[(7-fluoroquinolin-2-yl)methyl]-5-(3-methylsulfonylphenyl)indole-7-carbonyl]amino]cyclopropyl]benzoic acid?
4-[1-[[1-[(7-fluoroquinolin-2-yl)methyl]-5-(3-methylsulfonylphenyl)indole-7-carbonyl]amino]cyclopropyl]benzoic acid has a molecular weight of 633.70 g/mol, XLogP of 6.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[1-[(7-fluoroquinolin-2-yl)methyl]-5-(3-methylsulfonylphenyl)indole-7-carbonyl]amino]cyclopropyl]benzoic acid is sourced from PubChem (CID 176771346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).