N-[3-[4-chloro-1-(hydroxymethyl)indol-3-yl]-3-cyclohexylpropyl]-2-hydroxybenzamide

C25H29ClN2O3 — CID 67132153

IUPACN-[3-[4-chloro-1-(hydroxymethyl)indol-3-yl]-3-cyclohexylpropyl]-2-hydroxybenzamide
SMILESO=C(NCCC(c1cn(CO)c2cccc(Cl)c12)C1CCCCC1)c1ccccc1O
InChIInChI=1S/C25H29ClN2O3/c26-21-10-6-11-22-24(21)20(15-28(22)16-29)18(17-7-2-1-3-8-17)13-14-27-25(31)19-9-4-5-12-23(19)30/h4-6,9-12,15,17-18,29-30H,1-3,7-8,13-14,16H2,(H,27,31)
InChIKeyGBGZHRNXOPPRAE-UHFFFAOYSA-N
MW440.97 g/mol
LogP5.43
Rot. Bonds7

About N-[3-[4-chloro-1-(hydroxymethyl)indol-3-yl]-3-cyclohexylpropyl]-2-hydroxybenzamide

N-[3-[4-chloro-1-(hydroxymethyl)indol-3-yl]-3-cyclohexylpropyl]-2-hydroxybenzamide (PubChem CID 67132153) has the molecular formula C25H29ClN2O3 and a molecular weight of 440.97 g/mol. Its IUPAC name is N-[3-[4-chloro-1-(hydroxymethyl)indol-3-yl]-3-cyclohexylpropyl]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[3-[4-chloro-1-(hydroxymethyl)indol-3-yl]-3-cyclohexylpropyl]-2-hydroxybenzamide
PubChem CID67132153
Molecular FormulaC25H29ClN2O3
Molecular Weight440.97 g/mol
Exact Mass440.19
IUPAC NameN-[3-[4-chloro-1-(hydroxymethyl)indol-3-yl]-3-cyclohexylpropyl]-2-hydroxybenzamide
SMILESO=C(NCCC(c1cn(CO)c2cccc(Cl)c12)C1CCCCC1)c1ccccc1O
InChIInChI=1S/C25H29ClN2O3/c26-21-10-6-11-22-24(21)20(15-28(22)16-29)18(17-7-2-1-3-8-17)13-14-27-25(31)19-9-4-5-12-23(19)30/h4-6,9-12,15,17-18,29-30H,1-3,7-8,13-14,16H2,(H,27,31)
InChIKeyGBGZHRNXOPPRAE-UHFFFAOYSA-N
XLogP5.43
TPSA74.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.97
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-chloro-1-(hydroxymethyl)indol-3-yl]-3-cyclohexylpropyl]-2-hydroxybenzamide?
The IUPAC name of N-[3-[4-chloro-1-(hydroxymethyl)indol-3-yl]-3-cyclohexylpropyl]-2-hydroxybenzamide (CID 67132153) is N-[3-[4-chloro-1-(hydroxymethyl)indol-3-yl]-3-cyclohexylpropyl]-2-hydroxybenzamide.
What is the SMILES notation for N-[3-[4-chloro-1-(hydroxymethyl)indol-3-yl]-3-cyclohexylpropyl]-2-hydroxybenzamide?
The canonical SMILES for N-[3-[4-chloro-1-(hydroxymethyl)indol-3-yl]-3-cyclohexylpropyl]-2-hydroxybenzamide is O=C(NCCC(c1cn(CO)c2cccc(Cl)c12)C1CCCCC1)c1ccccc1O.
What is the InChIKey of N-[3-[4-chloro-1-(hydroxymethyl)indol-3-yl]-3-cyclohexylpropyl]-2-hydroxybenzamide?
The InChIKey is GBGZHRNXOPPRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O3/c26-21-10-6-11-22-24(21)20(15-28(22)16-29)18(17-7-2-1-3-8-17)13-14-27-25(31)19-9-4-5-12-23(19)30/h4-6,9-12,15,17-18,29-30H,1-3,7-8,13-14,16H2,(H,27,31).
What are the key properties of N-[3-[4-chloro-1-(hydroxymethyl)indol-3-yl]-3-cyclohexylpropyl]-2-hydroxybenzamide?
N-[3-[4-chloro-1-(hydroxymethyl)indol-3-yl]-3-cyclohexylpropyl]-2-hydroxybenzamide has a molecular weight of 440.97 g/mol, XLogP of 5.43, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-chloro-1-(hydroxymethyl)indol-3-yl]-3-cyclohexylpropyl]-2-hydroxybenzamide is sourced from PubChem (CID 67132153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).