[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-[2-(2,3-dihydro-1H-tetrazol-5-yl)ethyl]carbamate

C28H29ClF2N8O5 — CID 145105674

IUPAC[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-[2-(2,3-dihydro-1H-tetrazol-5-yl)ethyl]carbamate
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(OC(=O)NCCC3=NNNN3)cc12
InChIInChI=1S/C28H29ClF2N8O5/c1-15(40)20-13-38(22-6-5-18(10-19(20)22)44-28(43)32-8-7-24-34-36-37-35-24)14-25(41)39-12-17(30)9-23(39)27(42)33-11-16-3-2-4-21(29)26(16)31/h2-6,10,13,17,23,36-37H,7-9,11-12,14H2,1H3,(H,32,43)(H,33,42)(H,34,35)/t17-,23+/m1/s1
InChIKeyDJXPQXORLCCHNC-HXOBKFHXSA-N
MW631.04 g/mol
LogP2.30
Rot. Bonds10

About [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-[2-(2,3-dihydro-1H-tetrazol-5-yl)ethyl]carbamate

[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-[2-(2,3-dihydro-1H-tetrazol-5-yl)ethyl]carbamate (PubChem CID 145105674) has the molecular formula C28H29ClF2N8O5 and a molecular weight of 631.04 g/mol. Its IUPAC name is [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-[2-(2,3-dihydro-1H-tetrazol-5-yl)ethyl]carbamate.

Molecular Properties

Compound Name[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-[2-(2,3-dihydro-1H-tetrazol-5-yl)ethyl]carbamate
PubChem CID145105674
Molecular FormulaC28H29ClF2N8O5
Molecular Weight631.04 g/mol
Exact Mass630.19
IUPAC Name[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-[2-(2,3-dihydro-1H-tetrazol-5-yl)ethyl]carbamate
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(OC(=O)NCCC3=NNNN3)cc12
InChIInChI=1S/C28H29ClF2N8O5/c1-15(40)20-13-38(22-6-5-18(10-19(20)22)44-28(43)32-8-7-24-34-36-37-35-24)14-25(41)39-12-17(30)9-23(39)27(42)33-11-16-3-2-4-21(29)26(16)31/h2-6,10,13,17,23,36-37H,7-9,11-12,14H2,1H3,(H,32,43)(H,33,42)(H,34,35)/t17-,23+/m1/s1
InChIKeyDJXPQXORLCCHNC-HXOBKFHXSA-N
XLogP2.30
TPSA158.19 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.04
LogP ≤ 52.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-[2-(2,3-dihydro-1H-tetrazol-5-yl)ethyl]carbamate with MolForge

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Related Compounds

[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] 2-(3-acetyl-5-hydroxyindol-1-yl)acetate
CID 123170377
methyl 3-acetyl-1-[2-[(2R,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate
CID 118341459
[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]oxymethyl-methylphosphinic acid
CID 130318487
1-O-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] 4-O-tert-butyl piperazine-1,4-dicarboxylate
CID 123455068
(2S,4R)-1-[2-(3-acetyl-5-cyanoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 144911858
[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]boronic acid
CID 140686577
3-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]prop-2-ynoic acid
CID 118322896
cyclopropyl N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]carbamate
CID 118330309
[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] 3-(1,3-thiazol-4-yl)propanoate
CID 147878794
1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 123402824
(2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 118322376
(2S,4R)-1-[2-(3-acetyl-5-diethoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 118322246

Frequently Asked Questions

What is the IUPAC name of [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-[2-(2,3-dihydro-1H-tetrazol-5-yl)ethyl]carbamate?
The IUPAC name of [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-[2-(2,3-dihydro-1H-tetrazol-5-yl)ethyl]carbamate (CID 145105674) is [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-[2-(2,3-dihydro-1H-tetrazol-5-yl)ethyl]carbamate.
What is the SMILES notation for [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-[2-(2,3-dihydro-1H-tetrazol-5-yl)ethyl]carbamate?
The canonical SMILES for [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-[2-(2,3-dihydro-1H-tetrazol-5-yl)ethyl]carbamate is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(OC(=O)NCCC3=NNNN3)cc12.
What is the InChIKey of [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-[2-(2,3-dihydro-1H-tetrazol-5-yl)ethyl]carbamate?
The InChIKey is DJXPQXORLCCHNC-HXOBKFHXSA-N. The full InChI is InChI=1S/C28H29ClF2N8O5/c1-15(40)20-13-38(22-6-5-18(10-19(20)22)44-28(43)32-8-7-24-34-36-37-35-24)14-25(41)39-12-17(30)9-23(39)27(42)33-11-16-3-2-4-21(29)26(16)31/h2-6,10,13,17,23,36-37H,7-9,11-12,14H2,1H3,(H,32,43)(H,33,42)(H,34,35)/t17-,23+/m1/s1.
What are the key properties of [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-[2-(2,3-dihydro-1H-tetrazol-5-yl)ethyl]carbamate?
[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-[2-(2,3-dihydro-1H-tetrazol-5-yl)ethyl]carbamate has a molecular weight of 631.04 g/mol, XLogP of 2.30, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-[2-(2,3-dihydro-1H-tetrazol-5-yl)ethyl]carbamate is sourced from PubChem (CID 145105674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).