5-chloro-N-[2-[3-[3-[1-[4-[4-[1-[(5-chloro-1H-indole-2-carbonyl)amino]ethyl]pyrazol-1-yl]-3-fluorophenyl]propan-2-yl]-2-methylphenyl]pyrrolidin-1-yl]ethyl]-1H-indole-2-carboxamide

C45H44Cl2FN7O2 — CID 123895700

IUPAC5-chloro-N-[2-[3-[3-[1-[4-[4-[1-[(5-chloro-1H-indole-2-carbonyl)amino]ethyl]pyrazol-1-yl]-3-fluorophenyl]propan-2-yl]-2-methylphenyl]pyrrolidin-1-yl]ethyl]-1H-indole-2-carboxamide
SMILESCc1c(C(C)Cc2ccc(-n3cc(C(C)NC(=O)c4cc5cc(Cl)ccc5[nH]4)cn3)c(F)c2)cccc1C1CCN(CCNC(=O)c2cc3cc(Cl)ccc3[nH]2)C1
InChIInChI=1S/C45H44Cl2FN7O2/c1-26(36-5-4-6-37(27(36)2)30-13-15-54(24-30)16-14-49-44(56)41-21-31-19-34(46)8-10-39(31)52-41)17-29-7-12-43(38(48)18-29)55-25-33(23-50-55)28(3)51-45(57)42-22-32-20-35(47)9-11-40(32)53-42/h4-12,18-23,25-26,28,30,52-53H,13-17,24H2,1-3H3,(H,49,56)(H,51,57)
InChIKeyDVYKWWNDWPOGTJ-UHFFFAOYSA-N
MW804.80 g/mol
LogP9.65
Rot. Bonds12

About 5-chloro-N-[2-[3-[3-[1-[4-[4-[1-[(5-chloro-1H-indole-2-carbonyl)amino]ethyl]pyrazol-1-yl]-3-fluorophenyl]propan-2-yl]-2-methylphenyl]pyrrolidin-1-yl]ethyl]-1H-indole-2-carboxamide

5-chloro-N-[2-[3-[3-[1-[4-[4-[1-[(5-chloro-1H-indole-2-carbonyl)amino]ethyl]pyrazol-1-yl]-3-fluorophenyl]propan-2-yl]-2-methylphenyl]pyrrolidin-1-yl]ethyl]-1H-indole-2-carboxamide (PubChem CID 123895700) has the molecular formula C45H44Cl2FN7O2 and a molecular weight of 804.80 g/mol. Its IUPAC name is 5-chloro-N-[2-[3-[3-[1-[4-[4-[1-[(5-chloro-1H-indole-2-carbonyl)amino]ethyl]pyrazol-1-yl]-3-fluorophenyl]propan-2-yl]-2-methylphenyl]pyrrolidin-1-yl]ethyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[2-[3-[3-[1-[4-[4-[1-[(5-chloro-1H-indole-2-carbonyl)amino]ethyl]pyrazol-1-yl]-3-fluorophenyl]propan-2-yl]-2-methylphenyl]pyrrolidin-1-yl]ethyl]-1H-indole-2-carboxamide
PubChem CID123895700
Molecular FormulaC45H44Cl2FN7O2
Molecular Weight804.80 g/mol
Exact Mass803.29
IUPAC Name5-chloro-N-[2-[3-[3-[1-[4-[4-[1-[(5-chloro-1H-indole-2-carbonyl)amino]ethyl]pyrazol-1-yl]-3-fluorophenyl]propan-2-yl]-2-methylphenyl]pyrrolidin-1-yl]ethyl]-1H-indole-2-carboxamide
SMILESCc1c(C(C)Cc2ccc(-n3cc(C(C)NC(=O)c4cc5cc(Cl)ccc5[nH]4)cn3)c(F)c2)cccc1C1CCN(CCNC(=O)c2cc3cc(Cl)ccc3[nH]2)C1
InChIInChI=1S/C45H44Cl2FN7O2/c1-26(36-5-4-6-37(27(36)2)30-13-15-54(24-30)16-14-49-44(56)41-21-31-19-34(46)8-10-39(31)52-41)17-29-7-12-43(38(48)18-29)55-25-33(23-50-55)28(3)51-45(57)42-22-32-20-35(47)9-11-40(32)53-42/h4-12,18-23,25-26,28,30,52-53H,13-17,24H2,1-3H3,(H,49,56)(H,51,57)
InChIKeyDVYKWWNDWPOGTJ-UHFFFAOYSA-N
XLogP9.65
TPSA110.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.80
LogP ≤ 59.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 5-chloro-N-[2-[3-[3-[1-[4-[4-[1-[(5-chloro-1H-indole-2-carbonyl)amino]ethyl]pyrazol-1-yl]-3-fluorophenyl]propan-2-yl]-2-methylphenyl]pyrrolidin-1-yl]ethyl]-1H-indole-2-carboxamide with MolForge

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Related Compounds

5-(2-chlorophenyl)-1-(3-chlorophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]pyrazole-3-carboxamide
CID 44534591
3-((1H-Pyrazol-1-yl)methyl)-N-(2-(5-Chloro-1H-indol-3-yl)ethyl)benzamide
CID 67974080
5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-2-[2-(1H-indol-3-yl)ethyl]-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one
CID 71585683
1-(2-((2S,4R)-2-(3-chloro-2-fluorobenzylcarbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-5-(pyridin-2-ylethynyl)-1H-indazole-3-carboxamide
CID 118322895
1-(2-((2S,4R)-2-(3-chloro-2-fluorobenzylcarbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-5-((5-fluoropyridin-2-yl)ethynyl)-1H-indazole-3-carboxamide
CID 118322928
US9796741, cmp No. 12
CID 118323604
2-[3-acetyl-5-(1-methylpyrazol-3-yl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide
CID 130299963
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-N-(pyridin-2-ylmethyl)indazole-3,5-dicarboxamide
CID 130300108
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)indazole-3,5-dicarboxamide
CID 130300167
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-N-(pyridin-4-ylmethyl)indazole-3,5-dicarboxamide
CID 130300262
US10807952, Cmp No. 85
CID 135221666
US10807952, Cmp No. 90
CID 135221677

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[3-[3-[1-[4-[4-[1-[(5-chloro-1H-indole-2-carbonyl)amino]ethyl]pyrazol-1-yl]-3-fluorophenyl]propan-2-yl]-2-methylphenyl]pyrrolidin-1-yl]ethyl]-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-N-[2-[3-[3-[1-[4-[4-[1-[(5-chloro-1H-indole-2-carbonyl)amino]ethyl]pyrazol-1-yl]-3-fluorophenyl]propan-2-yl]-2-methylphenyl]pyrrolidin-1-yl]ethyl]-1H-indole-2-carboxamide (CID 123895700) is 5-chloro-N-[2-[3-[3-[1-[4-[4-[1-[(5-chloro-1H-indole-2-carbonyl)amino]ethyl]pyrazol-1-yl]-3-fluorophenyl]propan-2-yl]-2-methylphenyl]pyrrolidin-1-yl]ethyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[2-[3-[3-[1-[4-[4-[1-[(5-chloro-1H-indole-2-carbonyl)amino]ethyl]pyrazol-1-yl]-3-fluorophenyl]propan-2-yl]-2-methylphenyl]pyrrolidin-1-yl]ethyl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-N-[2-[3-[3-[1-[4-[4-[1-[(5-chloro-1H-indole-2-carbonyl)amino]ethyl]pyrazol-1-yl]-3-fluorophenyl]propan-2-yl]-2-methylphenyl]pyrrolidin-1-yl]ethyl]-1H-indole-2-carboxamide is Cc1c(C(C)Cc2ccc(-n3cc(C(C)NC(=O)c4cc5cc(Cl)ccc5[nH]4)cn3)c(F)c2)cccc1C1CCN(CCNC(=O)c2cc3cc(Cl)ccc3[nH]2)C1.
What is the InChIKey of 5-chloro-N-[2-[3-[3-[1-[4-[4-[1-[(5-chloro-1H-indole-2-carbonyl)amino]ethyl]pyrazol-1-yl]-3-fluorophenyl]propan-2-yl]-2-methylphenyl]pyrrolidin-1-yl]ethyl]-1H-indole-2-carboxamide?
The InChIKey is DVYKWWNDWPOGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44Cl2FN7O2/c1-26(36-5-4-6-37(27(36)2)30-13-15-54(24-30)16-14-49-44(56)41-21-31-19-34(46)8-10-39(31)52-41)17-29-7-12-43(38(48)18-29)55-25-33(23-50-55)28(3)51-45(57)42-22-32-20-35(47)9-11-40(32)53-42/h4-12,18-23,25-26,28,30,52-53H,13-17,24H2,1-3H3,(H,49,56)(H,51,57).
What are the key properties of 5-chloro-N-[2-[3-[3-[1-[4-[4-[1-[(5-chloro-1H-indole-2-carbonyl)amino]ethyl]pyrazol-1-yl]-3-fluorophenyl]propan-2-yl]-2-methylphenyl]pyrrolidin-1-yl]ethyl]-1H-indole-2-carboxamide?
5-chloro-N-[2-[3-[3-[1-[4-[4-[1-[(5-chloro-1H-indole-2-carbonyl)amino]ethyl]pyrazol-1-yl]-3-fluorophenyl]propan-2-yl]-2-methylphenyl]pyrrolidin-1-yl]ethyl]-1H-indole-2-carboxamide has a molecular weight of 804.80 g/mol, XLogP of 9.65, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-[3-[3-[1-[4-[4-[1-[(5-chloro-1H-indole-2-carbonyl)amino]ethyl]pyrazol-1-yl]-3-fluorophenyl]propan-2-yl]-2-methylphenyl]pyrrolidin-1-yl]ethyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 123895700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).