4-[(1S)-1-[[1-[(7-fluoroquinolin-2-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid

C28H22FN3O3 — CID 58306972

IUPAC4-[(1S)-1-[[1-[(7-fluoroquinolin-2-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cccc2ccn(Cc3ccc4ccc(F)cc4n3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C28H22FN3O3/c1-17(18-5-7-21(8-6-18)28(34)35)30-27(33)24-4-2-3-20-13-14-32(26(20)24)16-23-12-10-19-9-11-22(29)15-25(19)31-23/h2-15,17H,16H2,1H3,(H,30,33)(H,34,35)/t17-/m0/s1
InChIKeyOXKSGLBKYZQFKI-KRWDZBQOSA-N
MW467.50 g/mol
LogP5.57
Rot. Bonds6

About 4-[(1S)-1-[[1-[(7-fluoroquinolin-2-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[1-[(7-fluoroquinolin-2-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 58306972) has the molecular formula C28H22FN3O3 and a molecular weight of 467.50 g/mol. Its IUPAC name is 4-[(1S)-1-[[1-[(7-fluoroquinolin-2-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[1-[(7-fluoroquinolin-2-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
PubChem CID58306972
Molecular FormulaC28H22FN3O3
Molecular Weight467.50 g/mol
Exact Mass467.16
IUPAC Name4-[(1S)-1-[[1-[(7-fluoroquinolin-2-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cccc2ccn(Cc3ccc4ccc(F)cc4n3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C28H22FN3O3/c1-17(18-5-7-21(8-6-18)28(34)35)30-27(33)24-4-2-3-20-13-14-32(26(20)24)16-23-12-10-19-9-11-22(29)15-25(19)31-23/h2-15,17H,16H2,1H3,(H,30,33)(H,34,35)/t17-/m0/s1
InChIKeyOXKSGLBKYZQFKI-KRWDZBQOSA-N
XLogP5.57
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.50
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[1-[(7-fluoroquinolin-2-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[1-[(7-fluoroquinolin-2-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid (CID 58306972) is 4-[(1S)-1-[[1-[(7-fluoroquinolin-2-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[1-[(7-fluoroquinolin-2-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[1-[(7-fluoroquinolin-2-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cccc2ccn(Cc3ccc4ccc(F)cc4n3)c12)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[1-[(7-fluoroquinolin-2-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is OXKSGLBKYZQFKI-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H22FN3O3/c1-17(18-5-7-21(8-6-18)28(34)35)30-27(33)24-4-2-3-20-13-14-32(26(20)24)16-23-12-10-19-9-11-22(29)15-25(19)31-23/h2-15,17H,16H2,1H3,(H,30,33)(H,34,35)/t17-/m0/s1.
What are the key properties of 4-[(1S)-1-[[1-[(7-fluoroquinolin-2-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[1-[(7-fluoroquinolin-2-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 467.50 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[1-[(7-fluoroquinolin-2-yl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 58306972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).