N-[[3-[2-[2-[(3-methoxyphenyl)methyl-[1-methyl-6-(1H-pyrazol-4-yl)indole-3-carbonyl]amino]ethyl-methylamino]ethoxy]phenyl]methyl]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide

C47H49N9O4 — CID 123310910

IUPACN-[[3-[2-[2-[(3-methoxyphenyl)methyl-[1-methyl-6-(1H-pyrazol-4-yl)indole-3-carbonyl]amino]ethyl-methylamino]ethoxy]phenyl]methyl]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide
SMILESCOc1cccc(CN(CCN(C)CCOc2cccc(CN(C)C(=O)c3cn(C)c4cc(-c5cn[nH]c5)ccc34)c2)C(=O)c2cn(C)c3cc(-c4cn[nH]c4)ccc23)c1
InChIInChI=1S/C47H49N9O4/c1-52(16-17-56(29-33-9-6-10-38(20-33)59-5)47(58)43-31-54(3)45-23-35(13-15-41(43)45)37-26-50-51-27-37)18-19-60-39-11-7-8-32(21-39)28-55(4)46(57)42-30-53(2)44-22-34(12-14-40(42)44)36-24-48-49-25-36/h6-15,20-27,30-31H,16-19,28-29H2,1-5H3,(H,48,49)(H,50,51)
InChIKeyCKMRPGDZBSWUDE-UHFFFAOYSA-N
MW803.97 g/mol
LogP7.38
Rot. Bonds16

About N-[[3-[2-[2-[(3-methoxyphenyl)methyl-[1-methyl-6-(1H-pyrazol-4-yl)indole-3-carbonyl]amino]ethyl-methylamino]ethoxy]phenyl]methyl]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide

N-[[3-[2-[2-[(3-methoxyphenyl)methyl-[1-methyl-6-(1H-pyrazol-4-yl)indole-3-carbonyl]amino]ethyl-methylamino]ethoxy]phenyl]methyl]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide (PubChem CID 123310910) has the molecular formula C47H49N9O4 and a molecular weight of 803.97 g/mol. Its IUPAC name is N-[[3-[2-[2-[(3-methoxyphenyl)methyl-[1-methyl-6-(1H-pyrazol-4-yl)indole-3-carbonyl]amino]ethyl-methylamino]ethoxy]phenyl]methyl]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide.

Molecular Properties

Compound NameN-[[3-[2-[2-[(3-methoxyphenyl)methyl-[1-methyl-6-(1H-pyrazol-4-yl)indole-3-carbonyl]amino]ethyl-methylamino]ethoxy]phenyl]methyl]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide
PubChem CID123310910
Molecular FormulaC47H49N9O4
Molecular Weight803.97 g/mol
Exact Mass803.39
IUPAC NameN-[[3-[2-[2-[(3-methoxyphenyl)methyl-[1-methyl-6-(1H-pyrazol-4-yl)indole-3-carbonyl]amino]ethyl-methylamino]ethoxy]phenyl]methyl]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide
SMILESCOc1cccc(CN(CCN(C)CCOc2cccc(CN(C)C(=O)c3cn(C)c4cc(-c5cn[nH]c5)ccc34)c2)C(=O)c2cn(C)c3cc(-c4cn[nH]c4)ccc23)c1
InChIInChI=1S/C47H49N9O4/c1-52(16-17-56(29-33-9-6-10-38(20-33)59-5)47(58)43-31-54(3)45-23-35(13-15-41(43)45)37-26-50-51-27-37)18-19-60-39-11-7-8-32(21-39)28-55(4)46(57)42-30-53(2)44-22-34(12-14-40(42)44)36-24-48-49-25-36/h6-15,20-27,30-31H,16-19,28-29H2,1-5H3,(H,48,49)(H,50,51)
InChIKeyCKMRPGDZBSWUDE-UHFFFAOYSA-N
XLogP7.38
TPSA129.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.97
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze N-[[3-[2-[2-[(3-methoxyphenyl)methyl-[1-methyl-6-(1H-pyrazol-4-yl)indole-3-carbonyl]amino]ethyl-methylamino]ethoxy]phenyl]methyl]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[2-[(3-methoxyphenyl)methyl-[1-methyl-6-(1H-pyrazol-4-yl)indole-3-carbonyl]amino]ethyl-methylamino]ethoxy]phenyl]methyl]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide?
The IUPAC name of N-[[3-[2-[2-[(3-methoxyphenyl)methyl-[1-methyl-6-(1H-pyrazol-4-yl)indole-3-carbonyl]amino]ethyl-methylamino]ethoxy]phenyl]methyl]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide (CID 123310910) is N-[[3-[2-[2-[(3-methoxyphenyl)methyl-[1-methyl-6-(1H-pyrazol-4-yl)indole-3-carbonyl]amino]ethyl-methylamino]ethoxy]phenyl]methyl]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide.
What is the SMILES notation for N-[[3-[2-[2-[(3-methoxyphenyl)methyl-[1-methyl-6-(1H-pyrazol-4-yl)indole-3-carbonyl]amino]ethyl-methylamino]ethoxy]phenyl]methyl]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide?
The canonical SMILES for N-[[3-[2-[2-[(3-methoxyphenyl)methyl-[1-methyl-6-(1H-pyrazol-4-yl)indole-3-carbonyl]amino]ethyl-methylamino]ethoxy]phenyl]methyl]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide is COc1cccc(CN(CCN(C)CCOc2cccc(CN(C)C(=O)c3cn(C)c4cc(-c5cn[nH]c5)ccc34)c2)C(=O)c2cn(C)c3cc(-c4cn[nH]c4)ccc23)c1.
What is the InChIKey of N-[[3-[2-[2-[(3-methoxyphenyl)methyl-[1-methyl-6-(1H-pyrazol-4-yl)indole-3-carbonyl]amino]ethyl-methylamino]ethoxy]phenyl]methyl]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide?
The InChIKey is CKMRPGDZBSWUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H49N9O4/c1-52(16-17-56(29-33-9-6-10-38(20-33)59-5)47(58)43-31-54(3)45-23-35(13-15-41(43)45)37-26-50-51-27-37)18-19-60-39-11-7-8-32(21-39)28-55(4)46(57)42-30-53(2)44-22-34(12-14-40(42)44)36-24-48-49-25-36/h6-15,20-27,30-31H,16-19,28-29H2,1-5H3,(H,48,49)(H,50,51).
What are the key properties of N-[[3-[2-[2-[(3-methoxyphenyl)methyl-[1-methyl-6-(1H-pyrazol-4-yl)indole-3-carbonyl]amino]ethyl-methylamino]ethoxy]phenyl]methyl]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide?
N-[[3-[2-[2-[(3-methoxyphenyl)methyl-[1-methyl-6-(1H-pyrazol-4-yl)indole-3-carbonyl]amino]ethyl-methylamino]ethoxy]phenyl]methyl]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide has a molecular weight of 803.97 g/mol, XLogP of 7.38, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-[2-[(3-methoxyphenyl)methyl-[1-methyl-6-(1H-pyrazol-4-yl)indole-3-carbonyl]amino]ethyl-methylamino]ethoxy]phenyl]methyl]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide is sourced from PubChem (CID 123310910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).