6-chloro-3-[(3S)-3,7-dimethyloctanoyl]-N-propyl-1H-indole-2-carboxamide

C22H31ClN2O2 — CID 155526566

IUPAC6-chloro-3-[(3S)-3,7-dimethyloctanoyl]-N-propyl-1H-indole-2-carboxamide
SMILESCCCNC(=O)c1[nH]c2cc(Cl)ccc2c1C(=O)C[C@@H](C)CCCC(C)C
InChIInChI=1S/C22H31ClN2O2/c1-5-11-24-22(27)21-20(17-10-9-16(23)13-18(17)25-21)19(26)12-15(4)8-6-7-14(2)3/h9-10,13-15,25H,5-8,11-12H2,1-4H3,(H,24,27)/t15-/m0/s1
InChIKeyUXPPNDYYBJPSGE-HNNXBMFYSA-N
MW390.96 g/mol
LogP6.00
Rot. Bonds10

About 6-chloro-3-[(3S)-3,7-dimethyloctanoyl]-N-propyl-1H-indole-2-carboxamide

6-chloro-3-[(3S)-3,7-dimethyloctanoyl]-N-propyl-1H-indole-2-carboxamide (PubChem CID 155526566) has the molecular formula C22H31ClN2O2 and a molecular weight of 390.96 g/mol. Its IUPAC name is 6-chloro-3-[(3S)-3,7-dimethyloctanoyl]-N-propyl-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-chloro-3-[(3S)-3,7-dimethyloctanoyl]-N-propyl-1H-indole-2-carboxamide
PubChem CID155526566
Molecular FormulaC22H31ClN2O2
Molecular Weight390.96 g/mol
Exact Mass390.21
IUPAC Name6-chloro-3-[(3S)-3,7-dimethyloctanoyl]-N-propyl-1H-indole-2-carboxamide
SMILESCCCNC(=O)c1[nH]c2cc(Cl)ccc2c1C(=O)C[C@@H](C)CCCC(C)C
InChIInChI=1S/C22H31ClN2O2/c1-5-11-24-22(27)21-20(17-10-9-16(23)13-18(17)25-21)19(26)12-15(4)8-6-7-14(2)3/h9-10,13-15,25H,5-8,11-12H2,1-4H3,(H,24,27)/t15-/m0/s1
InChIKeyUXPPNDYYBJPSGE-HNNXBMFYSA-N
XLogP6.00
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.96
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(3S)-3,7-dimethyloctanoyl]-N-propyl-1H-indole-2-carboxamide?
The IUPAC name of 6-chloro-3-[(3S)-3,7-dimethyloctanoyl]-N-propyl-1H-indole-2-carboxamide (CID 155526566) is 6-chloro-3-[(3S)-3,7-dimethyloctanoyl]-N-propyl-1H-indole-2-carboxamide.
What is the SMILES notation for 6-chloro-3-[(3S)-3,7-dimethyloctanoyl]-N-propyl-1H-indole-2-carboxamide?
The canonical SMILES for 6-chloro-3-[(3S)-3,7-dimethyloctanoyl]-N-propyl-1H-indole-2-carboxamide is CCCNC(=O)c1[nH]c2cc(Cl)ccc2c1C(=O)C[C@@H](C)CCCC(C)C.
What is the InChIKey of 6-chloro-3-[(3S)-3,7-dimethyloctanoyl]-N-propyl-1H-indole-2-carboxamide?
The InChIKey is UXPPNDYYBJPSGE-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H31ClN2O2/c1-5-11-24-22(27)21-20(17-10-9-16(23)13-18(17)25-21)19(26)12-15(4)8-6-7-14(2)3/h9-10,13-15,25H,5-8,11-12H2,1-4H3,(H,24,27)/t15-/m0/s1.
What are the key properties of 6-chloro-3-[(3S)-3,7-dimethyloctanoyl]-N-propyl-1H-indole-2-carboxamide?
6-chloro-3-[(3S)-3,7-dimethyloctanoyl]-N-propyl-1H-indole-2-carboxamide has a molecular weight of 390.96 g/mol, XLogP of 6.00, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(3S)-3,7-dimethyloctanoyl]-N-propyl-1H-indole-2-carboxamide is sourced from PubChem (CID 155526566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).