(2S)-2-[[2-(3-acetylindol-1-yl)acetyl]amino]-N-[(3-chloro-2-fluorophenyl)methyl]-3-[1-(hydroxymethyl)cyclopropyl]propanamide

C26H27ClFN3O4 — CID 130322849

IUPAC(2S)-2-[[2-(3-acetylindol-1-yl)acetyl]amino]-N-[(3-chloro-2-fluorophenyl)methyl]-3-[1-(hydroxymethyl)cyclopropyl]propanamide
SMILESCC(=O)c1cn(CC(=O)N[C@@H](CC2(CO)CC2)C(=O)NCc2cccc(Cl)c2F)c2ccccc12
InChIInChI=1S/C26H27ClFN3O4/c1-16(33)19-13-31(22-8-3-2-6-18(19)22)14-23(34)30-21(11-26(15-32)9-10-26)25(35)29-12-17-5-4-7-20(27)24(17)28/h2-8,13,21,32H,9-12,14-15H2,1H3,(H,29,35)(H,30,34)/t21-/m0/s1
InChIKeyFHIICVIVQPGXCE-NRFANRHFSA-N
MW499.97 g/mol
LogP3.60
Rot. Bonds10

About (2S)-2-[[2-(3-acetylindol-1-yl)acetyl]amino]-N-[(3-chloro-2-fluorophenyl)methyl]-3-[1-(hydroxymethyl)cyclopropyl]propanamide

(2S)-2-[[2-(3-acetylindol-1-yl)acetyl]amino]-N-[(3-chloro-2-fluorophenyl)methyl]-3-[1-(hydroxymethyl)cyclopropyl]propanamide (PubChem CID 130322849) has the molecular formula C26H27ClFN3O4 and a molecular weight of 499.97 g/mol. Its IUPAC name is (2S)-2-[[2-(3-acetylindol-1-yl)acetyl]amino]-N-[(3-chloro-2-fluorophenyl)methyl]-3-[1-(hydroxymethyl)cyclopropyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3-acetylindol-1-yl)acetyl]amino]-N-[(3-chloro-2-fluorophenyl)methyl]-3-[1-(hydroxymethyl)cyclopropyl]propanamide
PubChem CID130322849
Molecular FormulaC26H27ClFN3O4
Molecular Weight499.97 g/mol
Exact Mass499.17
IUPAC Name(2S)-2-[[2-(3-acetylindol-1-yl)acetyl]amino]-N-[(3-chloro-2-fluorophenyl)methyl]-3-[1-(hydroxymethyl)cyclopropyl]propanamide
SMILESCC(=O)c1cn(CC(=O)N[C@@H](CC2(CO)CC2)C(=O)NCc2cccc(Cl)c2F)c2ccccc12
InChIInChI=1S/C26H27ClFN3O4/c1-16(33)19-13-31(22-8-3-2-6-18(19)22)14-23(34)30-21(11-26(15-32)9-10-26)25(35)29-12-17-5-4-7-20(27)24(17)28/h2-8,13,21,32H,9-12,14-15H2,1H3,(H,29,35)(H,30,34)/t21-/m0/s1
InChIKeyFHIICVIVQPGXCE-NRFANRHFSA-N
XLogP3.60
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.97
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-(5-acetylpyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]-N-[(3-chloro-2-fluorophenyl)methyl]-3-cyclopropylpropanamide
CID 130322969
(1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.2.0]heptane-3-carboxamide
CID 163614805
2-(3-acetyl-6-aminoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide
CID 130300021
2-[3-acetyl-5-(2-hydroxypyrrolidin-1-yl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide
CID 138636225
[(2S,4R)-4-fluoro-1-[2-[3-(2-hydroxyacetyl)indol-1-yl]acetyl]-4-methylpyrrolidin-2-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate
CID 130301737
1-[(2R,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-3,4-difluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one
CID 159918024
N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-2-aminoacetamide
CID 130300138
(2S)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethyl)pyrrolidine-2-carboxamide
CID 129106639
(2S)-1-[2-(3-acetyl-6-chloroindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 130322522
1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
CID 130299670
(3S)-2-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 142420771
(2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3-[2-(dimethylamino)ethoxy]-4-fluoropyrrolidine-2-carboxamide;formic acid
CID 71009430

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-acetylindol-1-yl)acetyl]amino]-N-[(3-chloro-2-fluorophenyl)methyl]-3-[1-(hydroxymethyl)cyclopropyl]propanamide?
The IUPAC name of (2S)-2-[[2-(3-acetylindol-1-yl)acetyl]amino]-N-[(3-chloro-2-fluorophenyl)methyl]-3-[1-(hydroxymethyl)cyclopropyl]propanamide (CID 130322849) is (2S)-2-[[2-(3-acetylindol-1-yl)acetyl]amino]-N-[(3-chloro-2-fluorophenyl)methyl]-3-[1-(hydroxymethyl)cyclopropyl]propanamide.
What is the SMILES notation for (2S)-2-[[2-(3-acetylindol-1-yl)acetyl]amino]-N-[(3-chloro-2-fluorophenyl)methyl]-3-[1-(hydroxymethyl)cyclopropyl]propanamide?
The canonical SMILES for (2S)-2-[[2-(3-acetylindol-1-yl)acetyl]amino]-N-[(3-chloro-2-fluorophenyl)methyl]-3-[1-(hydroxymethyl)cyclopropyl]propanamide is CC(=O)c1cn(CC(=O)N[C@@H](CC2(CO)CC2)C(=O)NCc2cccc(Cl)c2F)c2ccccc12.
What is the InChIKey of (2S)-2-[[2-(3-acetylindol-1-yl)acetyl]amino]-N-[(3-chloro-2-fluorophenyl)methyl]-3-[1-(hydroxymethyl)cyclopropyl]propanamide?
The InChIKey is FHIICVIVQPGXCE-NRFANRHFSA-N. The full InChI is InChI=1S/C26H27ClFN3O4/c1-16(33)19-13-31(22-8-3-2-6-18(19)22)14-23(34)30-21(11-26(15-32)9-10-26)25(35)29-12-17-5-4-7-20(27)24(17)28/h2-8,13,21,32H,9-12,14-15H2,1H3,(H,29,35)(H,30,34)/t21-/m0/s1.
What are the key properties of (2S)-2-[[2-(3-acetylindol-1-yl)acetyl]amino]-N-[(3-chloro-2-fluorophenyl)methyl]-3-[1-(hydroxymethyl)cyclopropyl]propanamide?
(2S)-2-[[2-(3-acetylindol-1-yl)acetyl]amino]-N-[(3-chloro-2-fluorophenyl)methyl]-3-[1-(hydroxymethyl)cyclopropyl]propanamide has a molecular weight of 499.97 g/mol, XLogP of 3.60, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-acetylindol-1-yl)acetyl]amino]-N-[(3-chloro-2-fluorophenyl)methyl]-3-[1-(hydroxymethyl)cyclopropyl]propanamide is sourced from PubChem (CID 130322849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).