(3S)-5-[5-chloro-2-[5-(cyclopropanecarbonylamino)pentyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid

C24H31ClN2O4 — CID 168947289

IUPAC(3S)-5-[5-chloro-2-[5-(cyclopropanecarbonylamino)pentyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
SMILESC[C@H](CC(=O)O)CC(=O)c1c(CCCCCNC(=O)C2CC2)n(C)c2ccc(Cl)cc12
InChIInChI=1S/C24H31ClN2O4/c1-15(13-22(29)30)12-21(28)23-18-14-17(25)9-10-19(18)27(2)20(23)6-4-3-5-11-26-24(31)16-7-8-16/h9-10,14-16H,3-8,11-13H2,1-2H3,(H,26,31)(H,29,30)/t15-/m0/s1
InChIKeyRPMATRPGARKESA-HNNXBMFYSA-N
MW446.98 g/mol
LogP4.75
Rot. Bonds12

About (3S)-5-[5-chloro-2-[5-(cyclopropanecarbonylamino)pentyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid

(3S)-5-[5-chloro-2-[5-(cyclopropanecarbonylamino)pentyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid (PubChem CID 168947289) has the molecular formula C24H31ClN2O4 and a molecular weight of 446.98 g/mol. Its IUPAC name is (3S)-5-[5-chloro-2-[5-(cyclopropanecarbonylamino)pentyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-5-[5-chloro-2-[5-(cyclopropanecarbonylamino)pentyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
PubChem CID168947289
Molecular FormulaC24H31ClN2O4
Molecular Weight446.98 g/mol
Exact Mass446.20
IUPAC Name(3S)-5-[5-chloro-2-[5-(cyclopropanecarbonylamino)pentyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
SMILESC[C@H](CC(=O)O)CC(=O)c1c(CCCCCNC(=O)C2CC2)n(C)c2ccc(Cl)cc12
InChIInChI=1S/C24H31ClN2O4/c1-15(13-22(29)30)12-21(28)23-18-14-17(25)9-10-19(18)27(2)20(23)6-4-3-5-11-26-24(31)16-7-8-16/h9-10,14-16H,3-8,11-13H2,1-2H3,(H,26,31)(H,29,30)/t15-/m0/s1
InChIKeyRPMATRPGARKESA-HNNXBMFYSA-N
XLogP4.75
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.98
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S)-5-[5-chloro-2-[5-(cyclopropanecarbonylamino)pentyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic 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

(3R)-5-[5-chloro-2-[6-(2-fluorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
CID 122600359
5-[5-chloro-2-[6-(2-fluorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
CID 122588266
5-[5-chloro-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
CID 168947669
(3S)-5-[5-chloro-1-methyl-2-(10,10,10-trifluorodec-7-ynyl)indol-3-yl]-3-methyl-5-oxopentanoic acid
CID 168947343
(3S)-5-[5-chloro-1-methyl-2-[(E)-6-phenylhex-5-enyl]indol-3-yl]-3-methyl-5-oxopentanoic acid
CID 122600327
methyl 5-(5-chloro-1-methyl-2-pentylindol-3-yl)-3-methyl-5-oxopentanoate
CID 134384450
(3S)-5-[5-chloro-2-[2-[5-(3,3-difluorocyclobutyl)pent-4-ynoxy]ethyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
CID 168947149
(3R)-5-[5-chloro-2-[4-[(4-fluorophenyl)methoxy]butyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid
CID 168947697
(3S)-5-[5-[6-(3-chlorophenyl)hexyl]-4-methyl-2-(trifluoromethyl)furo[3,2-b]pyrrol-6-yl]-3-methyl-5-oxopentanoic acid
CID 168947574
(3R)-1-[5-chloro-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylindol-3-yl]-4-(2,3-dihydro-1H-tetrazol-5-yl)-3-methylbutan-1-one
CID 168947623
1-N,4-N-bis[2-(4-chlorophenyl)ethyl]cyclohexane-1,4-dicarboxamide
CID 26644708
N-[2-[1-(4-chlorophenyl)propan-2-ylamino]ethyl]cyclopropanecarboxamide
CID 103910232

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[5-chloro-2-[5-(cyclopropanecarbonylamino)pentyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid?
The IUPAC name of (3S)-5-[5-chloro-2-[5-(cyclopropanecarbonylamino)pentyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid (CID 168947289) is (3S)-5-[5-chloro-2-[5-(cyclopropanecarbonylamino)pentyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for (3S)-5-[5-chloro-2-[5-(cyclopropanecarbonylamino)pentyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for (3S)-5-[5-chloro-2-[5-(cyclopropanecarbonylamino)pentyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid is C[C@H](CC(=O)O)CC(=O)c1c(CCCCCNC(=O)C2CC2)n(C)c2ccc(Cl)cc12.
What is the InChIKey of (3S)-5-[5-chloro-2-[5-(cyclopropanecarbonylamino)pentyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid?
The InChIKey is RPMATRPGARKESA-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H31ClN2O4/c1-15(13-22(29)30)12-21(28)23-18-14-17(25)9-10-19(18)27(2)20(23)6-4-3-5-11-26-24(31)16-7-8-16/h9-10,14-16H,3-8,11-13H2,1-2H3,(H,26,31)(H,29,30)/t15-/m0/s1.
What are the key properties of (3S)-5-[5-chloro-2-[5-(cyclopropanecarbonylamino)pentyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid?
(3S)-5-[5-chloro-2-[5-(cyclopropanecarbonylamino)pentyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid has a molecular weight of 446.98 g/mol, XLogP of 4.75, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[5-chloro-2-[5-(cyclopropanecarbonylamino)pentyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 168947289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).