3-chloro-N-(4-hydroxy-2-methylpentyl)-1-methylindole-2-carboxamide

C16H21ClN2O2 — CID 111447034

IUPAC3-chloro-N-(4-hydroxy-2-methylpentyl)-1-methylindole-2-carboxamide
SMILESCC(O)CC(C)CNC(=O)c1c(Cl)c2ccccc2n1C
InChIInChI=1S/C16H21ClN2O2/c1-10(8-11(2)20)9-18-16(21)15-14(17)12-6-4-5-7-13(12)19(15)3/h4-7,10-11,20H,8-9H2,1-3H3,(H,18,21)
InChIKeyXSZHXPAHDLWVDW-UHFFFAOYSA-N
MW308.81 g/mol
LogP2.97
Rot. Bonds5

About 3-chloro-N-(4-hydroxy-2-methylpentyl)-1-methylindole-2-carboxamide

3-chloro-N-(4-hydroxy-2-methylpentyl)-1-methylindole-2-carboxamide (PubChem CID 111447034) has the molecular formula C16H21ClN2O2 and a molecular weight of 308.81 g/mol. Its IUPAC name is 3-chloro-N-(4-hydroxy-2-methylpentyl)-1-methylindole-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(4-hydroxy-2-methylpentyl)-1-methylindole-2-carboxamide
PubChem CID111447034
Molecular FormulaC16H21ClN2O2
Molecular Weight308.81 g/mol
Exact Mass308.13
IUPAC Name3-chloro-N-(4-hydroxy-2-methylpentyl)-1-methylindole-2-carboxamide
SMILESCC(O)CC(C)CNC(=O)c1c(Cl)c2ccccc2n1C
InChIInChI=1S/C16H21ClN2O2/c1-10(8-11(2)20)9-18-16(21)15-14(17)12-6-4-5-7-13(12)19(15)3/h4-7,10-11,20H,8-9H2,1-3H3,(H,18,21)
InChIKeyXSZHXPAHDLWVDW-UHFFFAOYSA-N
XLogP2.97
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4-hydroxy-2-methylpentyl)-1-methylindole-2-carboxamide?
The IUPAC name of 3-chloro-N-(4-hydroxy-2-methylpentyl)-1-methylindole-2-carboxamide (CID 111447034) is 3-chloro-N-(4-hydroxy-2-methylpentyl)-1-methylindole-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(4-hydroxy-2-methylpentyl)-1-methylindole-2-carboxamide?
The canonical SMILES for 3-chloro-N-(4-hydroxy-2-methylpentyl)-1-methylindole-2-carboxamide is CC(O)CC(C)CNC(=O)c1c(Cl)c2ccccc2n1C.
What is the InChIKey of 3-chloro-N-(4-hydroxy-2-methylpentyl)-1-methylindole-2-carboxamide?
The InChIKey is XSZHXPAHDLWVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O2/c1-10(8-11(2)20)9-18-16(21)15-14(17)12-6-4-5-7-13(12)19(15)3/h4-7,10-11,20H,8-9H2,1-3H3,(H,18,21).
What are the key properties of 3-chloro-N-(4-hydroxy-2-methylpentyl)-1-methylindole-2-carboxamide?
3-chloro-N-(4-hydroxy-2-methylpentyl)-1-methylindole-2-carboxamide has a molecular weight of 308.81 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4-hydroxy-2-methylpentyl)-1-methylindole-2-carboxamide is sourced from PubChem (CID 111447034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).