N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide

C28H28ClN3O2S — CID 25377233

IUPACN-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
SMILESCC(C)NC(=O)CSc1ccccc1C(=O)NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12
InChIInChI=1S/C28H28ClN3O2S/c1-18(2)32-27(33)17-35-26-14-8-5-11-21(26)28(34)31-16-22(19-9-3-6-12-24(19)29)23-15-30-25-13-7-4-10-20(23)25/h3-15,18,22,30H,16-17H2,1-2H3,(H,31,34)(H,32,33)/t22-/m1/s1
InChIKeyKVJXSQGOVYWHSP-JOCHJYFZSA-N
MW506.07 g/mol
LogP6.00
Rot. Bonds9

About N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide

N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide (PubChem CID 25377233) has the molecular formula C28H28ClN3O2S and a molecular weight of 506.07 g/mol. Its IUPAC name is N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide.

Molecular Properties

Compound NameN-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
PubChem CID25377233
Molecular FormulaC28H28ClN3O2S
Molecular Weight506.07 g/mol
Exact Mass505.16
IUPAC NameN-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
SMILESCC(C)NC(=O)CSc1ccccc1C(=O)NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12
InChIInChI=1S/C28H28ClN3O2S/c1-18(2)32-27(33)17-35-26-14-8-5-11-21(26)28(34)31-16-22(19-9-3-6-12-24(19)29)23-15-30-25-13-7-4-10-20(23)25/h3-15,18,22,30H,16-17H2,1-2H3,(H,31,34)(H,32,33)/t22-/m1/s1
InChIKeyKVJXSQGOVYWHSP-JOCHJYFZSA-N
XLogP6.00
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.07
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide?
The IUPAC name of N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide (CID 25377233) is N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide.
What is the SMILES notation for N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide?
The canonical SMILES for N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide is CC(C)NC(=O)CSc1ccccc1C(=O)NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12.
What is the InChIKey of N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide?
The InChIKey is KVJXSQGOVYWHSP-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H28ClN3O2S/c1-18(2)32-27(33)17-35-26-14-8-5-11-21(26)28(34)31-16-22(19-9-3-6-12-24(19)29)23-15-30-25-13-7-4-10-20(23)25/h3-15,18,22,30H,16-17H2,1-2H3,(H,31,34)(H,32,33)/t22-/m1/s1.
What are the key properties of N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide?
N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide has a molecular weight of 506.07 g/mol, XLogP of 6.00, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide is sourced from PubChem (CID 25377233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).