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

C28H31ClN4O4S — CID 90083154

IUPAC3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(pyridin-4-ylmethylamino)ethylsulfonyl]-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNCc3ccncc3)[nH]c3ccccc23)cc(C)c1Cl
InChIInChI=1S/C28H31ClN4O4S/c1-19-16-22(17-20(2)26(19)29)37-14-5-7-24-23-6-3-4-8-25(23)32-27(24)28(34)33-38(35,36)15-13-31-18-21-9-11-30-12-10-21/h3-4,6,8-12,16-17,31-32H,5,7,13-15,18H2,1-2H3,(H,33,34)
InChIKeyFPHYNQAQVZRCGP-UHFFFAOYSA-N
MW555.10 g/mol
LogP4.69
Rot. Bonds12

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

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(pyridin-4-ylmethylamino)ethylsulfonyl]-1H-indole-2-carboxamide (PubChem CID 90083154) has the molecular formula C28H31ClN4O4S and a molecular weight of 555.10 g/mol. Its IUPAC name is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(pyridin-4-ylmethylamino)ethylsulfonyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(pyridin-4-ylmethylamino)ethylsulfonyl]-1H-indole-2-carboxamide
PubChem CID90083154
Molecular FormulaC28H31ClN4O4S
Molecular Weight555.10 g/mol
Exact Mass554.18
IUPAC Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(pyridin-4-ylmethylamino)ethylsulfonyl]-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNCc3ccncc3)[nH]c3ccccc23)cc(C)c1Cl
InChIInChI=1S/C28H31ClN4O4S/c1-19-16-22(17-20(2)26(19)29)37-14-5-7-24-23-6-3-4-8-25(23)32-27(24)28(34)33-38(35,36)15-13-31-18-21-9-11-30-12-10-21/h3-4,6,8-12,16-17,31-32H,5,7,13-15,18H2,1-2H3,(H,33,34)
InChIKeyFPHYNQAQVZRCGP-UHFFFAOYSA-N
XLogP4.69
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.10
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(pyridin-4-ylmethylamino)ethylsulfonyl]-1H-indole-2-carboxamide?
The IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(pyridin-4-ylmethylamino)ethylsulfonyl]-1H-indole-2-carboxamide (CID 90083154) is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(pyridin-4-ylmethylamino)ethylsulfonyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(pyridin-4-ylmethylamino)ethylsulfonyl]-1H-indole-2-carboxamide?
The canonical SMILES for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(pyridin-4-ylmethylamino)ethylsulfonyl]-1H-indole-2-carboxamide is Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNCc3ccncc3)[nH]c3ccccc23)cc(C)c1Cl.
What is the InChIKey of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(pyridin-4-ylmethylamino)ethylsulfonyl]-1H-indole-2-carboxamide?
The InChIKey is FPHYNQAQVZRCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O4S/c1-19-16-22(17-20(2)26(19)29)37-14-5-7-24-23-6-3-4-8-25(23)32-27(24)28(34)33-38(35,36)15-13-31-18-21-9-11-30-12-10-21/h3-4,6,8-12,16-17,31-32H,5,7,13-15,18H2,1-2H3,(H,33,34).
What are the key properties of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(pyridin-4-ylmethylamino)ethylsulfonyl]-1H-indole-2-carboxamide?
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(pyridin-4-ylmethylamino)ethylsulfonyl]-1H-indole-2-carboxamide has a molecular weight of 555.10 g/mol, XLogP of 4.69, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(pyridin-4-ylmethylamino)ethylsulfonyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 90083154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).