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

C40H42Cl2N6O4S — CID 127031889

IUPAC6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[2-[methyl(2-phenylethyl)amino]-4-pyridinyl]sulfonyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccnc(N(C)CCc4ccccc4)c3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C40H42Cl2N6O4S/c1-24-21-29(22-25(2)37(24)42)52-20-10-13-31-32-14-15-33(41)36(35-26(3)45-48(6)27(35)4)38(32)44-39(31)40(49)46-53(50,51)30-16-18-43-34(23-30)47(5)19-17-28-11-8-7-9-12-28/h7-9,11-12,14-16,18,21-23,44H,10,13,17,19-20H2,1-6H3,(H,46,49)
InChIKeyBDFSISDMEYIABU-UHFFFAOYSA-N
MW773.79 g/mol
LogP8.31
Rot. Bonds13

About 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[2-[methyl(2-phenylethyl)amino]-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-[methyl(2-phenylethyl)amino]-4-pyridinyl]sulfonyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide (PubChem CID 127031889) has the molecular formula C40H42Cl2N6O4S and a molecular weight of 773.79 g/mol. Its IUPAC name is 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[2-[methyl(2-phenylethyl)amino]-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-[methyl(2-phenylethyl)amino]-4-pyridinyl]sulfonyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide
PubChem CID127031889
Molecular FormulaC40H42Cl2N6O4S
Molecular Weight773.79 g/mol
Exact Mass772.24
IUPAC Name6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[2-[methyl(2-phenylethyl)amino]-4-pyridinyl]sulfonyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccnc(N(C)CCc4ccccc4)c3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C40H42Cl2N6O4S/c1-24-21-29(22-25(2)37(24)42)52-20-10-13-31-32-14-15-33(41)36(35-26(3)45-48(6)27(35)4)38(32)44-39(31)40(49)46-53(50,51)30-16-18-43-34(23-30)47(5)19-17-28-11-8-7-9-12-28/h7-9,11-12,14-16,18,21-23,44H,10,13,17,19-20H2,1-6H3,(H,46,49)
InChIKeyBDFSISDMEYIABU-UHFFFAOYSA-N
XLogP8.31
TPSA122.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.79
LogP ≤ 58.31
H-Bond Donors ≤ 52
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-[methyl(2-phenylethyl)amino]-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-[methyl(2-phenylethyl)amino]-4-pyridinyl]sulfonyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide (CID 127031889) is 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[2-[methyl(2-phenylethyl)amino]-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-[methyl(2-phenylethyl)amino]-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-[methyl(2-phenylethyl)amino]-4-pyridinyl]sulfonyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide is Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccnc(N(C)CCc4ccccc4)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-[methyl(2-phenylethyl)amino]-4-pyridinyl]sulfonyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide?
The InChIKey is BDFSISDMEYIABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42Cl2N6O4S/c1-24-21-29(22-25(2)37(24)42)52-20-10-13-31-32-14-15-33(41)36(35-26(3)45-48(6)27(35)4)38(32)44-39(31)40(49)46-53(50,51)30-16-18-43-34(23-30)47(5)19-17-28-11-8-7-9-12-28/h7-9,11-12,14-16,18,21-23,44H,10,13,17,19-20H2,1-6H3,(H,46,49).
What are the key properties of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[2-[methyl(2-phenylethyl)amino]-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-[methyl(2-phenylethyl)amino]-4-pyridinyl]sulfonyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide has a molecular weight of 773.79 g/mol, XLogP of 8.31, 13 rotatable bonds, 2 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-[methyl(2-phenylethyl)amino]-4-pyridinyl]sulfonyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide is sourced from PubChem (CID 127031889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).