N-[3-[4-chloro-1-(1,3-dihydroxypropan-2-yl)indol-3-yl]-3-cycloheptylpropyl]-2-hydroxybenzamide

C28H35ClN2O4 — CID 67132364

IUPACN-[3-[4-chloro-1-(1,3-dihydroxypropan-2-yl)indol-3-yl]-3-cycloheptylpropyl]-2-hydroxybenzamide
SMILESO=C(NCCC(c1cn(C(CO)CO)c2cccc(Cl)c12)C1CCCCCC1)c1ccccc1O
InChIInChI=1S/C28H35ClN2O4/c29-24-11-7-12-25-27(24)23(16-31(25)20(17-32)18-33)21(19-8-3-1-2-4-9-19)14-15-30-28(35)22-10-5-6-13-26(22)34/h5-7,10-13,16,19-21,32-34H,1-4,8-9,14-15,17-18H2,(H,30,35)
InChIKeyKUBULWZYFUEXIT-UHFFFAOYSA-N
MW499.05 g/mol
LogP5.40
Rot. Bonds9

About N-[3-[4-chloro-1-(1,3-dihydroxypropan-2-yl)indol-3-yl]-3-cycloheptylpropyl]-2-hydroxybenzamide

N-[3-[4-chloro-1-(1,3-dihydroxypropan-2-yl)indol-3-yl]-3-cycloheptylpropyl]-2-hydroxybenzamide (PubChem CID 67132364) has the molecular formula C28H35ClN2O4 and a molecular weight of 499.05 g/mol. Its IUPAC name is N-[3-[4-chloro-1-(1,3-dihydroxypropan-2-yl)indol-3-yl]-3-cycloheptylpropyl]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[3-[4-chloro-1-(1,3-dihydroxypropan-2-yl)indol-3-yl]-3-cycloheptylpropyl]-2-hydroxybenzamide
PubChem CID67132364
Molecular FormulaC28H35ClN2O4
Molecular Weight499.05 g/mol
Exact Mass498.23
IUPAC NameN-[3-[4-chloro-1-(1,3-dihydroxypropan-2-yl)indol-3-yl]-3-cycloheptylpropyl]-2-hydroxybenzamide
SMILESO=C(NCCC(c1cn(C(CO)CO)c2cccc(Cl)c12)C1CCCCCC1)c1ccccc1O
InChIInChI=1S/C28H35ClN2O4/c29-24-11-7-12-25-27(24)23(16-31(25)20(17-32)18-33)21(19-8-3-1-2-4-9-19)14-15-30-28(35)22-10-5-6-13-26(22)34/h5-7,10-13,16,19-21,32-34H,1-4,8-9,14-15,17-18H2,(H,30,35)
InChIKeyKUBULWZYFUEXIT-UHFFFAOYSA-N
XLogP5.40
TPSA94.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.05
LogP ≤ 55.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-chloro-1-(1,3-dihydroxypropan-2-yl)indol-3-yl]-3-cycloheptylpropyl]-2-hydroxybenzamide?
The IUPAC name of N-[3-[4-chloro-1-(1,3-dihydroxypropan-2-yl)indol-3-yl]-3-cycloheptylpropyl]-2-hydroxybenzamide (CID 67132364) is N-[3-[4-chloro-1-(1,3-dihydroxypropan-2-yl)indol-3-yl]-3-cycloheptylpropyl]-2-hydroxybenzamide.
What is the SMILES notation for N-[3-[4-chloro-1-(1,3-dihydroxypropan-2-yl)indol-3-yl]-3-cycloheptylpropyl]-2-hydroxybenzamide?
The canonical SMILES for N-[3-[4-chloro-1-(1,3-dihydroxypropan-2-yl)indol-3-yl]-3-cycloheptylpropyl]-2-hydroxybenzamide is O=C(NCCC(c1cn(C(CO)CO)c2cccc(Cl)c12)C1CCCCCC1)c1ccccc1O.
What is the InChIKey of N-[3-[4-chloro-1-(1,3-dihydroxypropan-2-yl)indol-3-yl]-3-cycloheptylpropyl]-2-hydroxybenzamide?
The InChIKey is KUBULWZYFUEXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN2O4/c29-24-11-7-12-25-27(24)23(16-31(25)20(17-32)18-33)21(19-8-3-1-2-4-9-19)14-15-30-28(35)22-10-5-6-13-26(22)34/h5-7,10-13,16,19-21,32-34H,1-4,8-9,14-15,17-18H2,(H,30,35).
What are the key properties of N-[3-[4-chloro-1-(1,3-dihydroxypropan-2-yl)indol-3-yl]-3-cycloheptylpropyl]-2-hydroxybenzamide?
N-[3-[4-chloro-1-(1,3-dihydroxypropan-2-yl)indol-3-yl]-3-cycloheptylpropyl]-2-hydroxybenzamide has a molecular weight of 499.05 g/mol, XLogP of 5.40, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-chloro-1-(1,3-dihydroxypropan-2-yl)indol-3-yl]-3-cycloheptylpropyl]-2-hydroxybenzamide is sourced from PubChem (CID 67132364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).