(2S,3aS,7aS)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

C28H29ClFN3O3 — CID 91844714

IUPAC(2S,3aS,7aS)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@@H]3CCCC[C@@H]32)c2ccccc12
InChIInChI=1S/C28H29ClFN3O3/c1-17(34)21-15-32(24-12-5-3-9-20(21)24)16-26(35)33-23-11-4-2-7-18(23)13-25(33)28(36)31-14-19-8-6-10-22(29)27(19)30/h3,5-6,8-10,12,15,18,23,25H,2,4,7,11,13-14,16H2,1H3,(H,31,36)/t18-,23-,25-/m0/s1
InChIKeyYXICIMAWQYUKPF-WYRQLCSISA-N
MW510.01 g/mol
LogP5.11
Rot. Bonds6

About (2S,3aS,7aS)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

(2S,3aS,7aS)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 91844714) has the molecular formula C28H29ClFN3O3 and a molecular weight of 510.01 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

Compound Name(2S,3aS,7aS)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
PubChem CID91844714
Molecular FormulaC28H29ClFN3O3
Molecular Weight510.01 g/mol
Exact Mass509.19
IUPAC Name(2S,3aS,7aS)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@@H]3CCCC[C@@H]32)c2ccccc12
InChIInChI=1S/C28H29ClFN3O3/c1-17(34)21-15-32(24-12-5-3-9-20(21)24)16-26(35)33-23-11-4-2-7-18(23)13-25(33)28(36)31-14-19-8-6-10-22(29)27(19)30/h3,5-6,8-10,12,15,18,23,25H,2,4,7,11,13-14,16H2,1H3,(H,31,36)/t18-,23-,25-/m0/s1
InChIKeyYXICIMAWQYUKPF-WYRQLCSISA-N
XLogP5.11
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.01
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3aS,7aS)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The IUPAC name of (2S,3aS,7aS)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 91844714) is (2S,3aS,7aS)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.
What is the SMILES notation for (2S,3aS,7aS)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The canonical SMILES for (2S,3aS,7aS)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is CC(=O)c1cn(CC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@@H]3CCCC[C@@H]32)c2ccccc12.
What is the InChIKey of (2S,3aS,7aS)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The InChIKey is YXICIMAWQYUKPF-WYRQLCSISA-N. The full InChI is InChI=1S/C28H29ClFN3O3/c1-17(34)21-15-32(24-12-5-3-9-20(21)24)16-26(35)33-23-11-4-2-7-18(23)13-25(33)28(36)31-14-19-8-6-10-22(29)27(19)30/h3,5-6,8-10,12,15,18,23,25H,2,4,7,11,13-14,16H2,1H3,(H,31,36)/t18-,23-,25-/m0/s1.
What are the key properties of (2S,3aS,7aS)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
(2S,3aS,7aS)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 510.01 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 91844714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).