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

C40H40Cl2N6O4S — CID 127031890

IUPAC6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[2-(2,3-dihydro-1H-inden-2-ylamino)-4-pyridinyl]sulfonyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccnc(NC4Cc5ccccc5C4)c3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C40H40Cl2N6O4S/c1-22-17-29(18-23(2)37(22)42)52-16-8-11-31-32-12-13-33(41)36(35-24(3)46-48(5)25(35)4)38(32)45-39(31)40(49)47-53(50,51)30-14-15-43-34(21-30)44-28-19-26-9-6-7-10-27(26)20-28/h6-7,9-10,12-15,17-18,21,28,45H,8,11,16,19-20H2,1-5H3,(H,43,44)(H,47,49)
InChIKeyVJULYCPFGCLEOF-UHFFFAOYSA-N
MW771.77 g/mol
LogP8.21
Rot. Bonds11

About 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[2-(2,3-dihydro-1H-inden-2-ylamino)-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-(2,3-dihydro-1H-inden-2-ylamino)-4-pyridinyl]sulfonyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide (PubChem CID 127031890) has the molecular formula C40H40Cl2N6O4S and a molecular weight of 771.77 g/mol. Its IUPAC name is 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[2-(2,3-dihydro-1H-inden-2-ylamino)-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-(2,3-dihydro-1H-inden-2-ylamino)-4-pyridinyl]sulfonyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide
PubChem CID127031890
Molecular FormulaC40H40Cl2N6O4S
Molecular Weight771.77 g/mol
Exact Mass770.22
IUPAC Name6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[2-(2,3-dihydro-1H-inden-2-ylamino)-4-pyridinyl]sulfonyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccnc(NC4Cc5ccccc5C4)c3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C40H40Cl2N6O4S/c1-22-17-29(18-23(2)37(22)42)52-16-8-11-31-32-12-13-33(41)36(35-24(3)46-48(5)25(35)4)38(32)45-39(31)40(49)47-53(50,51)30-14-15-43-34(21-30)44-28-19-26-9-6-7-10-27(26)20-28/h6-7,9-10,12-15,17-18,21,28,45H,8,11,16,19-20H2,1-5H3,(H,43,44)(H,47,49)
InChIKeyVJULYCPFGCLEOF-UHFFFAOYSA-N
XLogP8.21
TPSA131.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.77
LogP ≤ 58.21
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-(2,3-dihydro-1H-inden-2-ylamino)-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-(2,3-dihydro-1H-inden-2-ylamino)-4-pyridinyl]sulfonyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide (CID 127031890) is 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[2-(2,3-dihydro-1H-inden-2-ylamino)-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-(2,3-dihydro-1H-inden-2-ylamino)-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-(2,3-dihydro-1H-inden-2-ylamino)-4-pyridinyl]sulfonyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide is Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccnc(NC4Cc5ccccc5C4)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-(2,3-dihydro-1H-inden-2-ylamino)-4-pyridinyl]sulfonyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide?
The InChIKey is VJULYCPFGCLEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40Cl2N6O4S/c1-22-17-29(18-23(2)37(22)42)52-16-8-11-31-32-12-13-33(41)36(35-24(3)46-48(5)25(35)4)38(32)45-39(31)40(49)47-53(50,51)30-14-15-43-34(21-30)44-28-19-26-9-6-7-10-27(26)20-28/h6-7,9-10,12-15,17-18,21,28,45H,8,11,16,19-20H2,1-5H3,(H,43,44)(H,47,49).
What are the key properties of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[2-(2,3-dihydro-1H-inden-2-ylamino)-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-(2,3-dihydro-1H-inden-2-ylamino)-4-pyridinyl]sulfonyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide has a molecular weight of 771.77 g/mol, XLogP of 8.21, 11 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-(2,3-dihydro-1H-inden-2-ylamino)-4-pyridinyl]sulfonyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide is sourced from PubChem (CID 127031890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).