N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[[5-oxo-5-[6-(2-phenylethylcarbamoylamino)indazol-1-yl]pentanoyl]amino]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide

C43H49N9O5 — CID 146351650

IUPACN-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[[5-oxo-5-[6-(2-phenylethylcarbamoylamino)indazol-1-yl]pentanoyl]amino]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(NC(=O)CCCC(=O)n4ncc5ccc(NC(=O)NCCc6ccccc6)cc54)cc32)c1C
InChIInChI=1S/C43H49N9O5/c1-5-51(6-2)22-21-44-42(56)40-27(3)36(47-28(40)4)25-34-33-23-31(17-18-35(33)50-41(34)55)48-38(53)13-10-14-39(54)52-37-24-32(16-15-30(37)26-46-52)49-43(57)45-20-19-29-11-8-7-9-12-29/h7-9,11-12,15-18,23-26,47H,5-6,10,13-14,19-22H2,1-4H3,(H,44,56)(H,48,53)(H,50,55)(H2,45,49,57)/b34-25-
InChIKeyXAPAJMGGKIVKFT-NQUVTRGKSA-N
MW771.92 g/mol
LogP6.36
Rot. Bonds16

About N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[[5-oxo-5-[6-(2-phenylethylcarbamoylamino)indazol-1-yl]pentanoyl]amino]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide

N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[[5-oxo-5-[6-(2-phenylethylcarbamoylamino)indazol-1-yl]pentanoyl]amino]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide (PubChem CID 146351650) has the molecular formula C43H49N9O5 and a molecular weight of 771.92 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[[5-oxo-5-[6-(2-phenylethylcarbamoylamino)indazol-1-yl]pentanoyl]amino]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[[5-oxo-5-[6-(2-phenylethylcarbamoylamino)indazol-1-yl]pentanoyl]amino]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
PubChem CID146351650
Molecular FormulaC43H49N9O5
Molecular Weight771.92 g/mol
Exact Mass771.39
IUPAC NameN-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[[5-oxo-5-[6-(2-phenylethylcarbamoylamino)indazol-1-yl]pentanoyl]amino]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(NC(=O)CCCC(=O)n4ncc5ccc(NC(=O)NCCc6ccccc6)cc54)cc32)c1C
InChIInChI=1S/C43H49N9O5/c1-5-51(6-2)22-21-44-42(56)40-27(3)36(47-28(40)4)25-34-33-23-31(17-18-35(33)50-41(34)55)48-38(53)13-10-14-39(54)52-37-24-32(16-15-30(37)26-46-52)49-43(57)45-20-19-29-11-8-7-9-12-29/h7-9,11-12,15-18,23-26,47H,5-6,10,13-14,19-22H2,1-4H3,(H,44,56)(H,48,53)(H,50,55)(H2,45,49,57)/b34-25-
InChIKeyXAPAJMGGKIVKFT-NQUVTRGKSA-N
XLogP6.36
TPSA182.35 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.92
LogP ≤ 56.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[[5-oxo-5-[6-(2-phenylethylcarbamoylamino)indazol-1-yl]pentanoyl]amino]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide with MolForge

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Related Compounds

N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[[4-oxo-4-[6-(phenylcarbamoylamino)indazol-1-yl]butanoyl]amino]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
CID 146351451
[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-oxo-4-[6-(2-phenylethylcarbamoylamino)indazol-1-yl]butanoate
CID 153317829
[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (Z)-4-oxo-4-[6-(2-phenylethylcarbamoylamino)indazol-1-yl]but-2-enoate
CID 146351390
[(2S)-1-oxo-1-[(2S)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] 4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoate
CID 140849695
[1-oxo-1-(1-oxo-1-phenylmethoxypropan-2-yl)oxypropan-2-yl] 4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoate
CID 135338613
(2R)-3-[4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoyl]oxy-2-methylpropanoic acid
CID 134434321
N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[[5-(5-methyl-1-phenylpyrazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
CID 123700003
N-[2-(diethylamino)ethyl]-5-[(Z)-[5-(ethylsulfonylamino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 155545183
N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[[2-oxo-5-(2-phenyl-1,3-thiazol-5-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
CID 123324881
3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid
CID 123885936
N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;ethane
CID 143583029
5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 67282170

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[[5-oxo-5-[6-(2-phenylethylcarbamoylamino)indazol-1-yl]pentanoyl]amino]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[[5-oxo-5-[6-(2-phenylethylcarbamoylamino)indazol-1-yl]pentanoyl]amino]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide (CID 146351650) is N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[[5-oxo-5-[6-(2-phenylethylcarbamoylamino)indazol-1-yl]pentanoyl]amino]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[[5-oxo-5-[6-(2-phenylethylcarbamoylamino)indazol-1-yl]pentanoyl]amino]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[[5-oxo-5-[6-(2-phenylethylcarbamoylamino)indazol-1-yl]pentanoyl]amino]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide is CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(NC(=O)CCCC(=O)n4ncc5ccc(NC(=O)NCCc6ccccc6)cc54)cc32)c1C.
What is the InChIKey of N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[[5-oxo-5-[6-(2-phenylethylcarbamoylamino)indazol-1-yl]pentanoyl]amino]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide?
The InChIKey is XAPAJMGGKIVKFT-NQUVTRGKSA-N. The full InChI is InChI=1S/C43H49N9O5/c1-5-51(6-2)22-21-44-42(56)40-27(3)36(47-28(40)4)25-34-33-23-31(17-18-35(33)50-41(34)55)48-38(53)13-10-14-39(54)52-37-24-32(16-15-30(37)26-46-52)49-43(57)45-20-19-29-11-8-7-9-12-29/h7-9,11-12,15-18,23-26,47H,5-6,10,13-14,19-22H2,1-4H3,(H,44,56)(H,48,53)(H,50,55)(H2,45,49,57)/b34-25-.
What are the key properties of N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[[5-oxo-5-[6-(2-phenylethylcarbamoylamino)indazol-1-yl]pentanoyl]amino]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide?
N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[[5-oxo-5-[6-(2-phenylethylcarbamoylamino)indazol-1-yl]pentanoyl]amino]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide has a molecular weight of 771.92 g/mol, XLogP of 6.36, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-[[5-oxo-5-[6-(2-phenylethylcarbamoylamino)indazol-1-yl]pentanoyl]amino]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 146351650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).