(2S)-1-acetyl-N-[(1R,2R)-2-(3-methylbutoxy)cyclohexyl]-2,3-dihydroindole-2-carboxamide

C22H32N2O3 — CID 97246820

IUPAC(2S)-1-acetyl-N-[(1R,2R)-2-(3-methylbutoxy)cyclohexyl]-2,3-dihydroindole-2-carboxamide
SMILESCC(=O)N1c2ccccc2C[C@H]1C(=O)N[C@@H]1CCCC[C@H]1OCCC(C)C
InChIInChI=1S/C22H32N2O3/c1-15(2)12-13-27-21-11-7-5-9-18(21)23-22(26)20-14-17-8-4-6-10-19(17)24(20)16(3)25/h4,6,8,10,15,18,20-21H,5,7,9,11-14H2,1-3H3,(H,23,26)/t18-,20+,21-/m1/s1
InChIKeyKMDOGYKLROYAIE-HLAWJBBLSA-N
MW372.51 g/mol
LogP3.45
Rot. Bonds6

About (2S)-1-acetyl-N-[(1R,2R)-2-(3-methylbutoxy)cyclohexyl]-2,3-dihydroindole-2-carboxamide

(2S)-1-acetyl-N-[(1R,2R)-2-(3-methylbutoxy)cyclohexyl]-2,3-dihydroindole-2-carboxamide (PubChem CID 97246820) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is (2S)-1-acetyl-N-[(1R,2R)-2-(3-methylbutoxy)cyclohexyl]-2,3-dihydroindole-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-acetyl-N-[(1R,2R)-2-(3-methylbutoxy)cyclohexyl]-2,3-dihydroindole-2-carboxamide
PubChem CID97246820
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Name(2S)-1-acetyl-N-[(1R,2R)-2-(3-methylbutoxy)cyclohexyl]-2,3-dihydroindole-2-carboxamide
SMILESCC(=O)N1c2ccccc2C[C@H]1C(=O)N[C@@H]1CCCC[C@H]1OCCC(C)C
InChIInChI=1S/C22H32N2O3/c1-15(2)12-13-27-21-11-7-5-9-18(21)23-22(26)20-14-17-8-4-6-10-19(17)24(20)16(3)25/h4,6,8,10,15,18,20-21H,5,7,9,11-14H2,1-3H3,(H,23,26)/t18-,20+,21-/m1/s1
InChIKeyKMDOGYKLROYAIE-HLAWJBBLSA-N
XLogP3.45
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-acetyl-N-[(1R,2R)-2-(3-methylbutoxy)cyclohexyl]-2,3-dihydroindole-2-carboxamide?
The IUPAC name of (2S)-1-acetyl-N-[(1R,2R)-2-(3-methylbutoxy)cyclohexyl]-2,3-dihydroindole-2-carboxamide (CID 97246820) is (2S)-1-acetyl-N-[(1R,2R)-2-(3-methylbutoxy)cyclohexyl]-2,3-dihydroindole-2-carboxamide.
What is the SMILES notation for (2S)-1-acetyl-N-[(1R,2R)-2-(3-methylbutoxy)cyclohexyl]-2,3-dihydroindole-2-carboxamide?
The canonical SMILES for (2S)-1-acetyl-N-[(1R,2R)-2-(3-methylbutoxy)cyclohexyl]-2,3-dihydroindole-2-carboxamide is CC(=O)N1c2ccccc2C[C@H]1C(=O)N[C@@H]1CCCC[C@H]1OCCC(C)C.
What is the InChIKey of (2S)-1-acetyl-N-[(1R,2R)-2-(3-methylbutoxy)cyclohexyl]-2,3-dihydroindole-2-carboxamide?
The InChIKey is KMDOGYKLROYAIE-HLAWJBBLSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-15(2)12-13-27-21-11-7-5-9-18(21)23-22(26)20-14-17-8-4-6-10-19(17)24(20)16(3)25/h4,6,8,10,15,18,20-21H,5,7,9,11-14H2,1-3H3,(H,23,26)/t18-,20+,21-/m1/s1.
What are the key properties of (2S)-1-acetyl-N-[(1R,2R)-2-(3-methylbutoxy)cyclohexyl]-2,3-dihydroindole-2-carboxamide?
(2S)-1-acetyl-N-[(1R,2R)-2-(3-methylbutoxy)cyclohexyl]-2,3-dihydroindole-2-carboxamide has a molecular weight of 372.51 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-acetyl-N-[(1R,2R)-2-(3-methylbutoxy)cyclohexyl]-2,3-dihydroindole-2-carboxamide is sourced from PubChem (CID 97246820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).