3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[[2-(1-methylindol-3-yl)acetyl]amino]ethylsulfonyl]-1H-indole-2-carboxamide

C33H35ClN4O5S — CID 90082856

IUPAC3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[[2-(1-methylindol-3-yl)acetyl]amino]ethylsulfonyl]-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNC(=O)Cc3cn(C)c4ccccc34)[nH]c3ccccc23)cc(C)c1Cl
InChIInChI=1S/C33H35ClN4O5S/c1-21-17-24(18-22(2)31(21)34)43-15-8-11-27-26-10-4-6-12-28(26)36-32(27)33(40)37-44(41,42)16-14-35-30(39)19-23-20-38(3)29-13-7-5-9-25(23)29/h4-7,9-10,12-13,17-18,20,36H,8,11,14-16,19H2,1-3H3,(H,35,39)(H,37,40)
InChIKeyYTZZBFCCNZESCZ-UHFFFAOYSA-N
MW635.19 g/mol
LogP5.36
Rot. Bonds12

About 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[[2-(1-methylindol-3-yl)acetyl]amino]ethylsulfonyl]-1H-indole-2-carboxamide

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[[2-(1-methylindol-3-yl)acetyl]amino]ethylsulfonyl]-1H-indole-2-carboxamide (PubChem CID 90082856) has the molecular formula C33H35ClN4O5S and a molecular weight of 635.19 g/mol. Its IUPAC name is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[[2-(1-methylindol-3-yl)acetyl]amino]ethylsulfonyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[[2-(1-methylindol-3-yl)acetyl]amino]ethylsulfonyl]-1H-indole-2-carboxamide
PubChem CID90082856
Molecular FormulaC33H35ClN4O5S
Molecular Weight635.19 g/mol
Exact Mass634.20
IUPAC Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[[2-(1-methylindol-3-yl)acetyl]amino]ethylsulfonyl]-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNC(=O)Cc3cn(C)c4ccccc34)[nH]c3ccccc23)cc(C)c1Cl
InChIInChI=1S/C33H35ClN4O5S/c1-21-17-24(18-22(2)31(21)34)43-15-8-11-27-26-10-4-6-12-28(26)36-32(27)33(40)37-44(41,42)16-14-35-30(39)19-23-20-38(3)29-13-7-5-9-25(23)29/h4-7,9-10,12-13,17-18,20,36H,8,11,14-16,19H2,1-3H3,(H,35,39)(H,37,40)
InChIKeyYTZZBFCCNZESCZ-UHFFFAOYSA-N
XLogP5.36
TPSA122.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.19
LogP ≤ 55.36
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-[[2-(1-methylindol-3-yl)acetyl]amino]ethylsulfonyl]-1H-indole-2-carboxamide?
The IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[[2-(1-methylindol-3-yl)acetyl]amino]ethylsulfonyl]-1H-indole-2-carboxamide (CID 90082856) is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[[2-(1-methylindol-3-yl)acetyl]amino]ethylsulfonyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[[2-(1-methylindol-3-yl)acetyl]amino]ethylsulfonyl]-1H-indole-2-carboxamide?
The canonical SMILES for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[[2-(1-methylindol-3-yl)acetyl]amino]ethylsulfonyl]-1H-indole-2-carboxamide is Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNC(=O)Cc3cn(C)c4ccccc34)[nH]c3ccccc23)cc(C)c1Cl.
What is the InChIKey of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[[2-(1-methylindol-3-yl)acetyl]amino]ethylsulfonyl]-1H-indole-2-carboxamide?
The InChIKey is YTZZBFCCNZESCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClN4O5S/c1-21-17-24(18-22(2)31(21)34)43-15-8-11-27-26-10-4-6-12-28(26)36-32(27)33(40)37-44(41,42)16-14-35-30(39)19-23-20-38(3)29-13-7-5-9-25(23)29/h4-7,9-10,12-13,17-18,20,36H,8,11,14-16,19H2,1-3H3,(H,35,39)(H,37,40).
What are the key properties of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[[2-(1-methylindol-3-yl)acetyl]amino]ethylsulfonyl]-1H-indole-2-carboxamide?
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[[2-(1-methylindol-3-yl)acetyl]amino]ethylsulfonyl]-1H-indole-2-carboxamide has a molecular weight of 635.19 g/mol, XLogP of 5.36, 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-[[2-(1-methylindol-3-yl)acetyl]amino]ethylsulfonyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 90082856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).