(1R)-1-[5-[(3-chlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethanamine

C25H26ClN7 — CID 142471756

IUPAC(1R)-1-[5-[(3-chlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethanamine
SMILESN[C@H](Cc1c[nH]c2ccccc12)c1nnc(Cc2cccc(Cl)c2)n1CCCc1cnc[nH]1
InChIInChI=1S/C25H26ClN7/c26-19-6-3-5-17(11-19)12-24-31-32-25(33(24)10-4-7-20-15-28-16-30-20)22(27)13-18-14-29-23-9-2-1-8-21(18)23/h1-3,5-6,8-9,11,14-16,22,29H,4,7,10,12-13,27H2,(H,28,30)/t22-/m1/s1
InChIKeyYEXPVMVLBKYAJL-JOCHJYFZSA-N
MW459.99 g/mol
LogP4.60
Rot. Bonds9

About (1R)-1-[5-[(3-chlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethanamine

(1R)-1-[5-[(3-chlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethanamine (PubChem CID 142471756) has the molecular formula C25H26ClN7 and a molecular weight of 459.99 g/mol. Its IUPAC name is (1R)-1-[5-[(3-chlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethanamine.

Molecular Properties

Compound Name(1R)-1-[5-[(3-chlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethanamine
PubChem CID142471756
Molecular FormulaC25H26ClN7
Molecular Weight459.99 g/mol
Exact Mass459.19
IUPAC Name(1R)-1-[5-[(3-chlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethanamine
SMILESN[C@H](Cc1c[nH]c2ccccc12)c1nnc(Cc2cccc(Cl)c2)n1CCCc1cnc[nH]1
InChIInChI=1S/C25H26ClN7/c26-19-6-3-5-17(11-19)12-24-31-32-25(33(24)10-4-7-20-15-28-16-30-20)22(27)13-18-14-29-23-9-2-1-8-21(18)23/h1-3,5-6,8-9,11,14-16,22,29H,4,7,10,12-13,27H2,(H,28,30)/t22-/m1/s1
InChIKeyYEXPVMVLBKYAJL-JOCHJYFZSA-N
XLogP4.60
TPSA101.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.99
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R)-1-[5-[(3-chlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethanamine with MolForge

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Related Compounds

Liarozole
CID 60652
Liarozole hydrochloride
CID 71454
N-(1H-indol-3-ylmethylideneamino)-1H-benzimidazol-2-amine
CID 2850534
1H-Indole-3-carboxaldehyde 1H-Benzimidazol-2-ylhydrazone
CID 135451354
3-((N-(2-tetrazol-5-yl-6-chlorobenzyl)-5-indolyl)methyl)-5,7-dimethyl-2-ethyl-3H-imidazo(4,5-b)pyridine
CID 192345
5-(3-Chlorophenyl)-7-[(3-methylimidazol-4-yl)-(2-phenylimidazol-1-yl)methyl]tetrazolo[1,5-a]quinazoline
CID 10229664
(3S)-1-[3-(3-chloro-5-fluorophenyl)-5-(4-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]pyrrolidin-3-amine
CID 139392711
3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 142471730
6-fluoro-3-[[5-[(6-fluoro-1H-indol-3-yl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 142471832
3-[[5-[(3-bromophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole
CID 142471848
6-fluoro-3-[[5-(4-fluorophenyl)sulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 142471873
6-fluoro-3-[[5-[(4-fluorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 142471924

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[5-[(3-chlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethanamine?
The IUPAC name of (1R)-1-[5-[(3-chlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethanamine (CID 142471756) is (1R)-1-[5-[(3-chlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethanamine.
What is the SMILES notation for (1R)-1-[5-[(3-chlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethanamine?
The canonical SMILES for (1R)-1-[5-[(3-chlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethanamine is N[C@H](Cc1c[nH]c2ccccc12)c1nnc(Cc2cccc(Cl)c2)n1CCCc1cnc[nH]1.
What is the InChIKey of (1R)-1-[5-[(3-chlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethanamine?
The InChIKey is YEXPVMVLBKYAJL-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H26ClN7/c26-19-6-3-5-17(11-19)12-24-31-32-25(33(24)10-4-7-20-15-28-16-30-20)22(27)13-18-14-29-23-9-2-1-8-21(18)23/h1-3,5-6,8-9,11,14-16,22,29H,4,7,10,12-13,27H2,(H,28,30)/t22-/m1/s1.
What are the key properties of (1R)-1-[5-[(3-chlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethanamine?
(1R)-1-[5-[(3-chlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethanamine has a molecular weight of 459.99 g/mol, XLogP of 4.60, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[5-[(3-chlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethanamine is sourced from PubChem (CID 142471756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).