1-[(E)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3H-indol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide

C42H50N12O6 — CID 146885877

IUPAC1-[(E)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3H-indol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)/N=C1\Cc2cc(C(N)=O)ccc2N1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN3CCOCC3)c21
InChIInChI=1S/C42H50N12O6/c1-5-53-33(20-26(3)48-53)40(57)46-36-25-29-22-28(38(43)55)10-11-32(29)51(36)13-7-8-14-52-37-31(45-42(52)47-41(58)34-21-27(4)49-54(34)6-2)23-30(39(44)56)24-35(37)60-17-9-12-50-15-18-59-19-16-50/h7-8,10-11,20-24H,5-6,9,12-19,25H2,1-4H3,(H2,43,55)(H2,44,56)(H,45,47,58)/b8-7+,46-36+
InChIKeySWUDJUSCQKNDSL-UCTOCBQPSA-N
MW818.94 g/mol
LogP3.49
Rot. Bonds16

About 1-[(E)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3H-indol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide

1-[(E)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3H-indol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide (PubChem CID 146885877) has the molecular formula C42H50N12O6 and a molecular weight of 818.94 g/mol. Its IUPAC name is 1-[(E)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3H-indol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[(E)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3H-indol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide
PubChem CID146885877
Molecular FormulaC42H50N12O6
Molecular Weight818.94 g/mol
Exact Mass818.40
IUPAC Name1-[(E)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3H-indol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)/N=C1\Cc2cc(C(N)=O)ccc2N1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN3CCOCC3)c21
InChIInChI=1S/C42H50N12O6/c1-5-53-33(20-26(3)48-53)40(57)46-36-25-29-22-28(38(43)55)10-11-32(29)51(36)13-7-8-14-52-37-31(45-42(52)47-41(58)34-21-27(4)49-54(34)6-2)23-30(39(44)56)24-35(37)60-17-9-12-50-15-18-59-19-16-50/h7-8,10-11,20-24H,5-6,9,12-19,25H2,1-4H3,(H2,43,55)(H2,44,56)(H,45,47,58)/b8-7+,46-36+
InChIKeySWUDJUSCQKNDSL-UCTOCBQPSA-N
XLogP3.49
TPSA223.11 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.94
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3H-indol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide?
The IUPAC name of 1-[(E)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3H-indol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide (CID 146885877) is 1-[(E)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3H-indol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[(E)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3H-indol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide?
The canonical SMILES for 1-[(E)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3H-indol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)/N=C1\Cc2cc(C(N)=O)ccc2N1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN3CCOCC3)c21.
What is the InChIKey of 1-[(E)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3H-indol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide?
The InChIKey is SWUDJUSCQKNDSL-UCTOCBQPSA-N. The full InChI is InChI=1S/C42H50N12O6/c1-5-53-33(20-26(3)48-53)40(57)46-36-25-29-22-28(38(43)55)10-11-32(29)51(36)13-7-8-14-52-37-31(45-42(52)47-41(58)34-21-27(4)49-54(34)6-2)23-30(39(44)56)24-35(37)60-17-9-12-50-15-18-59-19-16-50/h7-8,10-11,20-24H,5-6,9,12-19,25H2,1-4H3,(H2,43,55)(H2,44,56)(H,45,47,58)/b8-7+,46-36+.
What are the key properties of 1-[(E)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3H-indol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide?
1-[(E)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3H-indol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide has a molecular weight of 818.94 g/mol, XLogP of 3.49, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3H-indol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide is sourced from PubChem (CID 146885877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).