N-(2-benzamidoethylsulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide

C29H30ClN3O5S — CID 90082885

IUPACN-(2-benzamidoethylsulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNC(=O)c3ccccc3)[nH]c3ccccc23)cc(C)c1Cl
InChIInChI=1S/C29H30ClN3O5S/c1-19-17-22(18-20(2)26(19)30)38-15-8-12-24-23-11-6-7-13-25(23)32-27(24)29(35)33-39(36,37)16-14-31-28(34)21-9-4-3-5-10-21/h3-7,9-11,13,17-18,32H,8,12,14-16H2,1-2H3,(H,31,34)(H,33,35)
InChIKeyOXGRLOVVIBXCRO-UHFFFAOYSA-N
MW568.10 g/mol
LogP4.94
Rot. Bonds11

About N-(2-benzamidoethylsulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide

N-(2-benzamidoethylsulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide (PubChem CID 90082885) has the molecular formula C29H30ClN3O5S and a molecular weight of 568.10 g/mol. Its IUPAC name is N-(2-benzamidoethylsulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-(2-benzamidoethylsulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide
PubChem CID90082885
Molecular FormulaC29H30ClN3O5S
Molecular Weight568.10 g/mol
Exact Mass567.16
IUPAC NameN-(2-benzamidoethylsulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNC(=O)c3ccccc3)[nH]c3ccccc23)cc(C)c1Cl
InChIInChI=1S/C29H30ClN3O5S/c1-19-17-22(18-20(2)26(19)30)38-15-8-12-24-23-11-6-7-13-25(23)32-27(24)29(35)33-39(36,37)16-14-31-28(34)21-9-4-3-5-10-21/h3-7,9-11,13,17-18,32H,8,12,14-16H2,1-2H3,(H,31,34)(H,33,35)
InChIKeyOXGRLOVVIBXCRO-UHFFFAOYSA-N
XLogP4.94
TPSA117.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.10
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-benzamidoethylsulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide?
The IUPAC name of N-(2-benzamidoethylsulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide (CID 90082885) is N-(2-benzamidoethylsulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-(2-benzamidoethylsulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide?
The canonical SMILES for N-(2-benzamidoethylsulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide is Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNC(=O)c3ccccc3)[nH]c3ccccc23)cc(C)c1Cl.
What is the InChIKey of N-(2-benzamidoethylsulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide?
The InChIKey is OXGRLOVVIBXCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O5S/c1-19-17-22(18-20(2)26(19)30)38-15-8-12-24-23-11-6-7-13-25(23)32-27(24)29(35)33-39(36,37)16-14-31-28(34)21-9-4-3-5-10-21/h3-7,9-11,13,17-18,32H,8,12,14-16H2,1-2H3,(H,31,34)(H,33,35).
What are the key properties of N-(2-benzamidoethylsulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide?
N-(2-benzamidoethylsulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide has a molecular weight of 568.10 g/mol, XLogP of 4.94, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzamidoethylsulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 90082885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).