1-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-hydroxy-1-methyl-3H-indol-3-yl]-2,3-dimethylbut-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide

C39H45N11O5 — CID 155116733

IUPAC1-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-hydroxy-1-methyl-3H-indol-3-yl]-2,3-dimethylbut-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)/N=C1/C(C/C(C)=C(\C)Cn2/c(=N/C(=O)c3cc(C)nn3CC)n(C)c3cc(C(N)=O)ccc32)c2c(O)cc(C(N)=O)cc2N1C
InChIInChI=1S/C39H45N11O5/c1-9-49-30(14-22(5)44-49)37(54)42-36-26(33-29(46(36)7)17-25(35(41)53)18-32(33)51)13-20(3)21(4)19-48-27-12-11-24(34(40)52)16-28(27)47(8)39(48)43-38(55)31-15-23(6)45-50(31)10-2/h11-12,14-18,26,51H,9-10,13,19H2,1-8H3,(H2,40,52)(H2,41,53)/b21-20+,42-36-,43-39+
InChIKeyDWWSNLFFKKPMQR-ZRLUOXNTSA-N
MW747.86 g/mol
LogP3.87
Rot. Bonds10

About 1-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-hydroxy-1-methyl-3H-indol-3-yl]-2,3-dimethylbut-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide

1-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-hydroxy-1-methyl-3H-indol-3-yl]-2,3-dimethylbut-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide (PubChem CID 155116733) has the molecular formula C39H45N11O5 and a molecular weight of 747.86 g/mol. Its IUPAC name is 1-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-hydroxy-1-methyl-3H-indol-3-yl]-2,3-dimethylbut-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-hydroxy-1-methyl-3H-indol-3-yl]-2,3-dimethylbut-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide
PubChem CID155116733
Molecular FormulaC39H45N11O5
Molecular Weight747.86 g/mol
Exact Mass747.36
IUPAC Name1-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-hydroxy-1-methyl-3H-indol-3-yl]-2,3-dimethylbut-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)/N=C1/C(C/C(C)=C(\C)Cn2/c(=N/C(=O)c3cc(C)nn3CC)n(C)c3cc(C(N)=O)ccc32)c2c(O)cc(C(N)=O)cc2N1C
InChIInChI=1S/C39H45N11O5/c1-9-49-30(14-22(5)44-49)37(54)42-36-26(33-29(46(36)7)17-25(35(41)53)18-32(33)51)13-20(3)21(4)19-48-27-12-11-24(34(40)52)16-28(27)47(8)39(48)43-38(55)31-15-23(6)45-50(31)10-2/h11-12,14-18,26,51H,9-10,13,19H2,1-8H3,(H2,40,52)(H2,41,53)/b21-20+,42-36-,43-39+
InChIKeyDWWSNLFFKKPMQR-ZRLUOXNTSA-N
XLogP3.87
TPSA214.01 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.86
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-hydroxy-1-methyl-3H-indol-3-yl]-2,3-dimethylbut-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide?
The IUPAC name of 1-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-hydroxy-1-methyl-3H-indol-3-yl]-2,3-dimethylbut-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide (CID 155116733) is 1-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-hydroxy-1-methyl-3H-indol-3-yl]-2,3-dimethylbut-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for 1-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-hydroxy-1-methyl-3H-indol-3-yl]-2,3-dimethylbut-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide?
The canonical SMILES for 1-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-hydroxy-1-methyl-3H-indol-3-yl]-2,3-dimethylbut-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)/N=C1/C(C/C(C)=C(\C)Cn2/c(=N/C(=O)c3cc(C)nn3CC)n(C)c3cc(C(N)=O)ccc32)c2c(O)cc(C(N)=O)cc2N1C.
What is the InChIKey of 1-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-hydroxy-1-methyl-3H-indol-3-yl]-2,3-dimethylbut-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide?
The InChIKey is DWWSNLFFKKPMQR-ZRLUOXNTSA-N. The full InChI is InChI=1S/C39H45N11O5/c1-9-49-30(14-22(5)44-49)37(54)42-36-26(33-29(46(36)7)17-25(35(41)53)18-32(33)51)13-20(3)21(4)19-48-27-12-11-24(34(40)52)16-28(27)47(8)39(48)43-38(55)31-15-23(6)45-50(31)10-2/h11-12,14-18,26,51H,9-10,13,19H2,1-8H3,(H2,40,52)(H2,41,53)/b21-20+,42-36-,43-39+.
What are the key properties of 1-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-hydroxy-1-methyl-3H-indol-3-yl]-2,3-dimethylbut-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide?
1-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-hydroxy-1-methyl-3H-indol-3-yl]-2,3-dimethylbut-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide has a molecular weight of 747.86 g/mol, XLogP of 3.87, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-hydroxy-1-methyl-3H-indol-3-yl]-2,3-dimethylbut-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 155116733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).