[(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-inden-5-yl] (Z)-4-oxo-4-[6-(phenylcarbamoylamino)indazol-1-yl]but-2-enoate

C42H42N6O6 — CID 162057255

IUPAC[(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-inden-5-yl] (Z)-4-oxo-4-[6-(phenylcarbamoylamino)indazol-1-yl]but-2-enoate
SMILESCCN(CC)CCCC(=O)c1c(C)[nH]c(/C=C2\C(=O)Cc3ccc(OC(=O)/C=C\C(=O)n4ncc5ccc(NC(=O)Nc6ccccc6)cc54)cc32)c1C
InChIInChI=1S/C42H42N6O6/c1-5-47(6-2)20-10-13-37(49)41-26(3)35(44-27(41)4)24-34-33-23-32(17-15-28(33)21-38(34)50)54-40(52)19-18-39(51)48-36-22-31(16-14-29(36)25-43-48)46-42(53)45-30-11-8-7-9-12-30/h7-9,11-12,14-19,22-25,44H,5-6,10,13,20-21H2,1-4H3,(H2,45,46,53)/b19-18-,34-24-
InChIKeyNXPCTXKEHZNUJR-FLSAFFOBSA-N
MW726.83 g/mol
LogP7.40
Rot. Bonds13

About [(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-inden-5-yl] (Z)-4-oxo-4-[6-(phenylcarbamoylamino)indazol-1-yl]but-2-enoate

[(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-inden-5-yl] (Z)-4-oxo-4-[6-(phenylcarbamoylamino)indazol-1-yl]but-2-enoate (PubChem CID 162057255) has the molecular formula C42H42N6O6 and a molecular weight of 726.83 g/mol. Its IUPAC name is [(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-inden-5-yl] (Z)-4-oxo-4-[6-(phenylcarbamoylamino)indazol-1-yl]but-2-enoate.

Molecular Properties

Compound Name[(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-inden-5-yl] (Z)-4-oxo-4-[6-(phenylcarbamoylamino)indazol-1-yl]but-2-enoate
PubChem CID162057255
Molecular FormulaC42H42N6O6
Molecular Weight726.83 g/mol
Exact Mass726.32
IUPAC Name[(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-inden-5-yl] (Z)-4-oxo-4-[6-(phenylcarbamoylamino)indazol-1-yl]but-2-enoate
SMILESCCN(CC)CCCC(=O)c1c(C)[nH]c(/C=C2\C(=O)Cc3ccc(OC(=O)/C=C\C(=O)n4ncc5ccc(NC(=O)Nc6ccccc6)cc54)cc32)c1C
InChIInChI=1S/C42H42N6O6/c1-5-47(6-2)20-10-13-37(49)41-26(3)35(44-27(41)4)24-34-33-23-32(17-15-28(33)21-38(34)50)54-40(52)19-18-39(51)48-36-22-31(16-14-29(36)25-43-48)46-42(53)45-30-11-8-7-9-12-30/h7-9,11-12,14-19,22-25,44H,5-6,10,13,20-21H2,1-4H3,(H2,45,46,53)/b19-18-,34-24-
InChIKeyNXPCTXKEHZNUJR-FLSAFFOBSA-N
XLogP7.40
TPSA155.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.83
LogP ≤ 57.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-inden-5-yl] (Z)-4-oxo-4-[6-(phenylcarbamoylamino)indazol-1-yl]but-2-enoate 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
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
(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-(1-phenylpyrazol-4-yl)-1H-indol-2-one
CID 147399703
4-O-[(2S)-1-[(2-acetyloxyacetyl)-tert-butylamino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-inden-5-yl] (Z)-but-2-enedioate;4-O-[(2S)-1-[(2-acetyloxyacetyl)-tert-butylamino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[(3Z)-3-[[5-[2-(diethylamino)ethylcarbamoyl]-3,6-dimethyl-1,4-dihydropyridin-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (E)-but-2-enedioate;[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] (E)-5-[(3Z)-3-[[5-[2-(diethylamino)ethylcarbamoyl]-3,6-dimethyl-1,4-dihydropyridin-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopent-2-enoate
CID 159545043
5-[(Z)-[6-[(3-cyanophenyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 176515823
(2S)-2-[4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-4-oxobutanoyl]oxypropanoic acid
CID 126705802
4-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 1-O-[4-[[(4-pyridin-4-yl-1,3-thiazol-2-yl)carbamoylamino]methyl]phenyl] butanedioate
CID 146351547
N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
CID 90452962
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
[(2S)-1-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-1-oxopropan-2-yl] (2S)-2-acetyloxypropanoate
CID 134215468
(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

Frequently Asked Questions

What is the IUPAC name of [(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-inden-5-yl] (Z)-4-oxo-4-[6-(phenylcarbamoylamino)indazol-1-yl]but-2-enoate?
The IUPAC name of [(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-inden-5-yl] (Z)-4-oxo-4-[6-(phenylcarbamoylamino)indazol-1-yl]but-2-enoate (CID 162057255) is [(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-inden-5-yl] (Z)-4-oxo-4-[6-(phenylcarbamoylamino)indazol-1-yl]but-2-enoate.
What is the SMILES notation for [(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-inden-5-yl] (Z)-4-oxo-4-[6-(phenylcarbamoylamino)indazol-1-yl]but-2-enoate?
The canonical SMILES for [(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-inden-5-yl] (Z)-4-oxo-4-[6-(phenylcarbamoylamino)indazol-1-yl]but-2-enoate is CCN(CC)CCCC(=O)c1c(C)[nH]c(/C=C2\C(=O)Cc3ccc(OC(=O)/C=C\C(=O)n4ncc5ccc(NC(=O)Nc6ccccc6)cc54)cc32)c1C.
What is the InChIKey of [(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-inden-5-yl] (Z)-4-oxo-4-[6-(phenylcarbamoylamino)indazol-1-yl]but-2-enoate?
The InChIKey is NXPCTXKEHZNUJR-FLSAFFOBSA-N. The full InChI is InChI=1S/C42H42N6O6/c1-5-47(6-2)20-10-13-37(49)41-26(3)35(44-27(41)4)24-34-33-23-32(17-15-28(33)21-38(34)50)54-40(52)19-18-39(51)48-36-22-31(16-14-29(36)25-43-48)46-42(53)45-30-11-8-7-9-12-30/h7-9,11-12,14-19,22-25,44H,5-6,10,13,20-21H2,1-4H3,(H2,45,46,53)/b19-18-,34-24-.
What are the key properties of [(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-inden-5-yl] (Z)-4-oxo-4-[6-(phenylcarbamoylamino)indazol-1-yl]but-2-enoate?
[(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-inden-5-yl] (Z)-4-oxo-4-[6-(phenylcarbamoylamino)indazol-1-yl]but-2-enoate has a molecular weight of 726.83 g/mol, XLogP of 7.40, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-inden-5-yl] (Z)-4-oxo-4-[6-(phenylcarbamoylamino)indazol-1-yl]but-2-enoate is sourced from PubChem (CID 162057255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).