(2S)-2-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid

C27H24FN5O2 — CID 125115130

IUPAC(2S)-2-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)[C@H](Cc1c[nH]c2ccccc12)NCc1nn(Cc2ccc(F)cc2)nc1-c1ccccc1
InChIInChI=1S/C27H24FN5O2/c28-21-12-10-18(11-13-21)17-33-31-25(26(32-33)19-6-2-1-3-7-19)16-30-24(27(34)35)14-20-15-29-23-9-5-4-8-22(20)23/h1-13,15,24,29-30H,14,16-17H2,(H,34,35)/t24-/m0/s1
InChIKeyUYMDKJNXYCVEOF-DEOSSOPVSA-N
MW469.52 g/mol
LogP4.40
Rot. Bonds9

About (2S)-2-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 125115130) has the molecular formula C27H24FN5O2 and a molecular weight of 469.52 g/mol. Its IUPAC name is (2S)-2-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID125115130
Molecular FormulaC27H24FN5O2
Molecular Weight469.52 g/mol
Exact Mass469.19
IUPAC Name(2S)-2-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)[C@H](Cc1c[nH]c2ccccc12)NCc1nn(Cc2ccc(F)cc2)nc1-c1ccccc1
InChIInChI=1S/C27H24FN5O2/c28-21-12-10-18(11-13-21)17-33-31-25(26(32-33)19-6-2-1-3-7-19)16-30-24(27(34)35)14-20-15-29-23-9-5-4-8-22(20)23/h1-13,15,24,29-30H,14,16-17H2,(H,34,35)/t24-/m0/s1
InChIKeyUYMDKJNXYCVEOF-DEOSSOPVSA-N
XLogP4.40
TPSA95.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[(4-fluorophenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987410
(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoic acid
CID 11483261
3-(1H-indol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 68812625
(2S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 29223982
2-[[4-(2-hydroxyethoxy)phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 17213314
CID 44519779
CID 44519779
(2R)-2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51990843
(2S)-3-(1H-indol-3-yl)-2-(2-oxopropylamino)propanoic acid
CID 175532866
2-(2-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid
CID 75310465
(2S)-2-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51997906
(2R)-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 124780985
2-(2,3-dihydroxypropylamino)-3-(1H-indol-3-yl)propanoic acid
CID 23088944

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid (CID 125115130) is (2S)-2-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid is O=C(O)[C@H](Cc1c[nH]c2ccccc12)NCc1nn(Cc2ccc(F)cc2)nc1-c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is UYMDKJNXYCVEOF-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H24FN5O2/c28-21-12-10-18(11-13-21)17-33-31-25(26(32-33)19-6-2-1-3-7-19)16-30-24(27(34)35)14-20-15-29-23-9-5-4-8-22(20)23/h1-13,15,24,29-30H,14,16-17H2,(H,34,35)/t24-/m0/s1.
What are the key properties of (2S)-2-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 469.52 g/mol, XLogP of 4.40, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 125115130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).