4-[[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid

C31H37ClN2O5 — CID 123561534

IUPAC4-[[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(CN(CC2CCC(C(=O)O)CC2)[C@H]2CCc3cc(Cl)ccc32)ccc1OCCn1c(O)ccc1O
InChIInChI=1S/C31H37ClN2O5/c1-20-16-22(4-11-28(20)39-15-14-34-29(35)12-13-30(34)36)19-33(18-21-2-5-23(6-3-21)31(37)38)27-10-7-24-17-25(32)8-9-26(24)27/h4,8-9,11-13,16-17,21,23,27,35-36H,2-3,5-7,10,14-15,18-19H2,1H3,(H,37,38)/t21?,23?,27-/m0/s1
InChIKeyOJNQVTQGLOIKDE-ZKPZBSICSA-N
MW553.10 g/mol
LogP6.32
Rot. Bonds10

About 4-[[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 123561534) has the molecular formula C31H37ClN2O5 and a molecular weight of 553.10 g/mol. Its IUPAC name is 4-[[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID123561534
Molecular FormulaC31H37ClN2O5
Molecular Weight553.10 g/mol
Exact Mass552.24
IUPAC Name4-[[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(CN(CC2CCC(C(=O)O)CC2)[C@H]2CCc3cc(Cl)ccc32)ccc1OCCn1c(O)ccc1O
InChIInChI=1S/C31H37ClN2O5/c1-20-16-22(4-11-28(20)39-15-14-34-29(35)12-13-30(34)36)19-33(18-21-2-5-23(6-3-21)31(37)38)27-10-7-24-17-25(32)8-9-26(24)27/h4,8-9,11-13,16-17,21,23,27,35-36H,2-3,5-7,10,14-15,18-19H2,1H3,(H,37,38)/t21?,23?,27-/m0/s1
InChIKeyOJNQVTQGLOIKDE-ZKPZBSICSA-N
XLogP6.32
TPSA95.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.10
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 123561534) is 4-[[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid is Cc1cc(CN(CC2CCC(C(=O)O)CC2)[C@H]2CCc3cc(Cl)ccc32)ccc1OCCn1c(O)ccc1O.
What is the InChIKey of 4-[[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is OJNQVTQGLOIKDE-ZKPZBSICSA-N. The full InChI is InChI=1S/C31H37ClN2O5/c1-20-16-22(4-11-28(20)39-15-14-34-29(35)12-13-30(34)36)19-33(18-21-2-5-23(6-3-21)31(37)38)27-10-7-24-17-25(32)8-9-26(24)27/h4,8-9,11-13,16-17,21,23,27,35-36H,2-3,5-7,10,14-15,18-19H2,1H3,(H,37,38)/t21?,23?,27-/m0/s1.
What are the key properties of 4-[[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 553.10 g/mol, XLogP of 6.32, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 123561534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).