6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[2-(3-methylbutylamino)-4-pyridinyl]sulfonyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide

C36H42Cl2N6O4S — CID 127031603

IUPAC6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[2-(3-methylbutylamino)-4-pyridinyl]sulfonyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccnc(NCCC(C)C)c3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C36H42Cl2N6O4S/c1-20(2)12-14-39-30-19-26(13-15-40-30)49(46,47)43-36(45)35-27(9-8-16-48-25-17-21(3)33(38)22(4)18-25)28-10-11-29(37)32(34(28)41-35)31-23(5)42-44(7)24(31)6/h10-11,13,15,17-20,41H,8-9,12,14,16H2,1-7H3,(H,39,40)(H,43,45)
InChIKeyVNLUUSGOJIHLES-UHFFFAOYSA-N
MW725.74 g/mol
LogP8.09
Rot. Bonds13

About 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[2-(3-methylbutylamino)-4-pyridinyl]sulfonyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide

6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[2-(3-methylbutylamino)-4-pyridinyl]sulfonyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide (PubChem CID 127031603) has the molecular formula C36H42Cl2N6O4S and a molecular weight of 725.74 g/mol. Its IUPAC name is 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[2-(3-methylbutylamino)-4-pyridinyl]sulfonyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[2-(3-methylbutylamino)-4-pyridinyl]sulfonyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide
PubChem CID127031603
Molecular FormulaC36H42Cl2N6O4S
Molecular Weight725.74 g/mol
Exact Mass724.24
IUPAC Name6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[2-(3-methylbutylamino)-4-pyridinyl]sulfonyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccnc(NCCC(C)C)c3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C36H42Cl2N6O4S/c1-20(2)12-14-39-30-19-26(13-15-40-30)49(46,47)43-36(45)35-27(9-8-16-48-25-17-21(3)33(38)22(4)18-25)28-10-11-29(37)32(34(28)41-35)31-23(5)42-44(7)24(31)6/h10-11,13,15,17-20,41H,8-9,12,14,16H2,1-7H3,(H,39,40)(H,43,45)
InChIKeyVNLUUSGOJIHLES-UHFFFAOYSA-N
XLogP8.09
TPSA131.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.74
LogP ≤ 58.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[2-(3-methylbutylamino)-4-pyridinyl]sulfonyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide?
The IUPAC name of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[2-(3-methylbutylamino)-4-pyridinyl]sulfonyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide (CID 127031603) is 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[2-(3-methylbutylamino)-4-pyridinyl]sulfonyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide.
What is the SMILES notation for 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[2-(3-methylbutylamino)-4-pyridinyl]sulfonyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide?
The canonical SMILES for 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[2-(3-methylbutylamino)-4-pyridinyl]sulfonyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide is Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccnc(NCCC(C)C)c3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl.
What is the InChIKey of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[2-(3-methylbutylamino)-4-pyridinyl]sulfonyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide?
The InChIKey is VNLUUSGOJIHLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42Cl2N6O4S/c1-20(2)12-14-39-30-19-26(13-15-40-30)49(46,47)43-36(45)35-27(9-8-16-48-25-17-21(3)33(38)22(4)18-25)28-10-11-29(37)32(34(28)41-35)31-23(5)42-44(7)24(31)6/h10-11,13,15,17-20,41H,8-9,12,14,16H2,1-7H3,(H,39,40)(H,43,45).
What are the key properties of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[2-(3-methylbutylamino)-4-pyridinyl]sulfonyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide?
6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[2-(3-methylbutylamino)-4-pyridinyl]sulfonyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide has a molecular weight of 725.74 g/mol, XLogP of 8.09, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[2-(3-methylbutylamino)-4-pyridinyl]sulfonyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide is sourced from PubChem (CID 127031603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).