[3-acetyl-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-(2H-tetrazol-5-ylmethyl)carbamate

C27H26ClFN8O5 — CID 130323415

IUPAC[3-acetyl-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-(2H-tetrazol-5-ylmethyl)carbamate
SMILESCC(=O)c1cn(CC(=O)N2CCC[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(OC(=O)NCc3nn[nH]n3)cc12
InChIInChI=1S/C27H26ClFN8O5/c1-15(38)19-13-36(21-8-7-17(10-18(19)21)42-27(41)31-12-23-32-34-35-33-23)14-24(39)37-9-3-6-22(37)26(40)30-11-16-4-2-5-20(28)25(16)29/h2,4-5,7-8,10,13,22H,3,6,9,11-12,14H2,1H3,(H,30,40)(H,31,41)(H,32,33,34,35)/t22-/m0/s1
InChIKeyGHJNZPLDBSTVKB-QFIPXVFZSA-N
MW597.01 g/mol
LogP2.75
Rot. Bonds9

About [3-acetyl-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-(2H-tetrazol-5-ylmethyl)carbamate

[3-acetyl-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-(2H-tetrazol-5-ylmethyl)carbamate (PubChem CID 130323415) has the molecular formula C27H26ClFN8O5 and a molecular weight of 597.01 g/mol. Its IUPAC name is [3-acetyl-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-(2H-tetrazol-5-ylmethyl)carbamate.

Molecular Properties

Compound Name[3-acetyl-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-(2H-tetrazol-5-ylmethyl)carbamate
PubChem CID130323415
Molecular FormulaC27H26ClFN8O5
Molecular Weight597.01 g/mol
Exact Mass596.17
IUPAC Name[3-acetyl-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-(2H-tetrazol-5-ylmethyl)carbamate
SMILESCC(=O)c1cn(CC(=O)N2CCC[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(OC(=O)NCc3nn[nH]n3)cc12
InChIInChI=1S/C27H26ClFN8O5/c1-15(38)19-13-36(21-8-7-17(10-18(19)21)42-27(41)31-12-23-32-34-35-33-23)14-24(39)37-9-3-6-22(37)26(40)30-11-16-4-2-5-20(28)25(16)29/h2,4-5,7-8,10,13,22H,3,6,9,11-12,14H2,1H3,(H,30,40)(H,31,41)(H,32,33,34,35)/t22-/m0/s1
InChIKeyGHJNZPLDBSTVKB-QFIPXVFZSA-N
XLogP2.75
TPSA164.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.01
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [3-acetyl-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-(2H-tetrazol-5-ylmethyl)carbamate 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 [3-acetyl-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-(2H-tetrazol-5-ylmethyl)carbamate?
The IUPAC name of [3-acetyl-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-(2H-tetrazol-5-ylmethyl)carbamate (CID 130323415) is [3-acetyl-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-(2H-tetrazol-5-ylmethyl)carbamate.
What is the SMILES notation for [3-acetyl-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-(2H-tetrazol-5-ylmethyl)carbamate?
The canonical SMILES for [3-acetyl-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-(2H-tetrazol-5-ylmethyl)carbamate is CC(=O)c1cn(CC(=O)N2CCC[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(OC(=O)NCc3nn[nH]n3)cc12.
What is the InChIKey of [3-acetyl-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-(2H-tetrazol-5-ylmethyl)carbamate?
The InChIKey is GHJNZPLDBSTVKB-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H26ClFN8O5/c1-15(38)19-13-36(21-8-7-17(10-18(19)21)42-27(41)31-12-23-32-34-35-33-23)14-24(39)37-9-3-6-22(37)26(40)30-11-16-4-2-5-20(28)25(16)29/h2,4-5,7-8,10,13,22H,3,6,9,11-12,14H2,1H3,(H,30,40)(H,31,41)(H,32,33,34,35)/t22-/m0/s1.
What are the key properties of [3-acetyl-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-(2H-tetrazol-5-ylmethyl)carbamate?
[3-acetyl-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-(2H-tetrazol-5-ylmethyl)carbamate has a molecular weight of 597.01 g/mol, XLogP of 2.75, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyl-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-(2H-tetrazol-5-ylmethyl)carbamate is sourced from PubChem (CID 130323415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).