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

C39H40Cl2N6O4S — CID 127031604

IUPAC6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[2-(2-phenylethylamino)-4-pyridinyl]sulfonyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccnc(NCCc4ccccc4)c3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C39H40Cl2N6O4S/c1-23-20-28(21-24(2)36(23)41)51-19-9-12-30-31-13-14-32(40)35(34-25(3)45-47(5)26(34)4)37(31)44-38(30)39(48)46-52(49,50)29-16-18-43-33(22-29)42-17-15-27-10-7-6-8-11-27/h6-8,10-11,13-14,16,18,20-22,44H,9,12,15,17,19H2,1-5H3,(H,42,43)(H,46,48)
InChIKeyPLUDXXQQJHWPGO-UHFFFAOYSA-N
MW759.76 g/mol
LogP8.29
Rot. Bonds13

About 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[2-(2-phenylethylamino)-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-(2-phenylethylamino)-4-pyridinyl]sulfonyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide (PubChem CID 127031604) has the molecular formula C39H40Cl2N6O4S and a molecular weight of 759.76 g/mol. Its IUPAC name is 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[2-(2-phenylethylamino)-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-(2-phenylethylamino)-4-pyridinyl]sulfonyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide
PubChem CID127031604
Molecular FormulaC39H40Cl2N6O4S
Molecular Weight759.76 g/mol
Exact Mass758.22
IUPAC Name6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[2-(2-phenylethylamino)-4-pyridinyl]sulfonyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccnc(NCCc4ccccc4)c3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C39H40Cl2N6O4S/c1-23-20-28(21-24(2)36(23)41)51-19-9-12-30-31-13-14-32(40)35(34-25(3)45-47(5)26(34)4)37(31)44-38(30)39(48)46-52(49,50)29-16-18-43-33(22-29)42-17-15-27-10-7-6-8-11-27/h6-8,10-11,13-14,16,18,20-22,44H,9,12,15,17,19H2,1-5H3,(H,42,43)(H,46,48)
InChIKeyPLUDXXQQJHWPGO-UHFFFAOYSA-N
XLogP8.29
TPSA131.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.76
LogP ≤ 58.29
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'}

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

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Related Compounds

CID 127031890
CID 127031890
CID 73386712
CID 73386712
CID 90083185
CID 90083185
CID 90083384
CID 90083384
CID 90085536
CID 90085536
CID 118394861
CID 118394861
CID 118394864
CID 118394864
CID 118394895
CID 118394895
CID 127031602
CID 127031602
CID 127030388
CID 127030388
CID 127030695
CID 127030695
CID 127030987
CID 127030987

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[2-(2-phenylethylamino)-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-(2-phenylethylamino)-4-pyridinyl]sulfonyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide (CID 127031604) is 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[2-(2-phenylethylamino)-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-(2-phenylethylamino)-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-(2-phenylethylamino)-4-pyridinyl]sulfonyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide is Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccnc(NCCc4ccccc4)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-(2-phenylethylamino)-4-pyridinyl]sulfonyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide?
The InChIKey is PLUDXXQQJHWPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40Cl2N6O4S/c1-23-20-28(21-24(2)36(23)41)51-19-9-12-30-31-13-14-32(40)35(34-25(3)45-47(5)26(34)4)37(31)44-38(30)39(48)46-52(49,50)29-16-18-43-33(22-29)42-17-15-27-10-7-6-8-11-27/h6-8,10-11,13-14,16,18,20-22,44H,9,12,15,17,19H2,1-5H3,(H,42,43)(H,46,48).
What are the key properties of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[2-(2-phenylethylamino)-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-(2-phenylethylamino)-4-pyridinyl]sulfonyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide has a molecular weight of 759.76 g/mol, XLogP of 8.29, 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-(2-phenylethylamino)-4-pyridinyl]sulfonyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide is sourced from PubChem (CID 127031604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).