cyclopentyl N-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]indol-6-yl]carbamate

C29H29N3O6S — CID 14753014

IUPACcyclopentyl N-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]indol-6-yl]carbamate
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2)ccc1Cn1ccc2ccc(NC(=O)OC3CCCC3)cc21
InChIInChI=1S/C29H29N3O6S/c1-37-27-17-21(28(33)31-39(35,36)25-9-3-2-4-10-25)11-12-22(27)19-32-16-15-20-13-14-23(18-26(20)32)30-29(34)38-24-7-5-6-8-24/h2-4,9-18,24H,5-8,19H2,1H3,(H,30,34)(H,31,33)
InChIKeyUAIHNHZCLSTVIR-UHFFFAOYSA-N
MW547.63 g/mol
LogP5.31
Rot. Bonds8

About cyclopentyl N-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]indol-6-yl]carbamate

cyclopentyl N-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]indol-6-yl]carbamate (PubChem CID 14753014) has the molecular formula C29H29N3O6S and a molecular weight of 547.63 g/mol. Its IUPAC name is cyclopentyl N-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]indol-6-yl]carbamate.

Molecular Properties

Compound Namecyclopentyl N-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]indol-6-yl]carbamate
PubChem CID14753014
Molecular FormulaC29H29N3O6S
Molecular Weight547.63 g/mol
Exact Mass547.18
IUPAC Namecyclopentyl N-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]indol-6-yl]carbamate
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2)ccc1Cn1ccc2ccc(NC(=O)OC3CCCC3)cc21
InChIInChI=1S/C29H29N3O6S/c1-37-27-17-21(28(33)31-39(35,36)25-9-3-2-4-10-25)11-12-22(27)19-32-16-15-20-13-14-23(18-26(20)32)30-29(34)38-24-7-5-6-8-24/h2-4,9-18,24H,5-8,19H2,1H3,(H,30,34)(H,31,33)
InChIKeyUAIHNHZCLSTVIR-UHFFFAOYSA-N
XLogP5.31
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.63
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]indol-6-yl]carbamate?
The IUPAC name of cyclopentyl N-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]indol-6-yl]carbamate (CID 14753014) is cyclopentyl N-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]indol-6-yl]carbamate.
What is the SMILES notation for cyclopentyl N-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]indol-6-yl]carbamate?
The canonical SMILES for cyclopentyl N-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]indol-6-yl]carbamate is COc1cc(C(=O)NS(=O)(=O)c2ccccc2)ccc1Cn1ccc2ccc(NC(=O)OC3CCCC3)cc21.
What is the InChIKey of cyclopentyl N-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]indol-6-yl]carbamate?
The InChIKey is UAIHNHZCLSTVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O6S/c1-37-27-17-21(28(33)31-39(35,36)25-9-3-2-4-10-25)11-12-22(27)19-32-16-15-20-13-14-23(18-26(20)32)30-29(34)38-24-7-5-6-8-24/h2-4,9-18,24H,5-8,19H2,1H3,(H,30,34)(H,31,33).
What are the key properties of cyclopentyl N-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]indol-6-yl]carbamate?
cyclopentyl N-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]indol-6-yl]carbamate has a molecular weight of 547.63 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl N-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]indol-6-yl]carbamate is sourced from PubChem (CID 14753014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).