1-N'-(4-methoxyphenyl)-1-N'-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]cyclopropane-1,1-dicarboxamide

C25H22N4O4 — CID 140665483

IUPAC1-N'-(4-methoxyphenyl)-1-N'-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]cyclopropane-1,1-dicarboxamide
SMILESCOc1ccc(N(C(=O)C2(C(N)=O)CC2)c2ccc3c(c2)NC(=O)C3=Cc2ccc[nH]2)cc1
InChIInChI=1S/C25H22N4O4/c1-33-18-7-4-16(5-8-18)29(24(32)25(10-11-25)23(26)31)17-6-9-19-20(13-15-3-2-12-27-15)22(30)28-21(19)14-17/h2-9,12-14,27H,10-11H2,1H3,(H2,26,31)(H,28,30)
InChIKeyRTQQMVOJAGXXNN-UHFFFAOYSA-N
MW442.48 g/mol
LogP3.45
Rot. Bonds6

About 1-N'-(4-methoxyphenyl)-1-N'-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]cyclopropane-1,1-dicarboxamide

1-N'-(4-methoxyphenyl)-1-N'-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]cyclopropane-1,1-dicarboxamide (PubChem CID 140665483) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is 1-N'-(4-methoxyphenyl)-1-N'-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-(4-methoxyphenyl)-1-N'-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]cyclopropane-1,1-dicarboxamide
PubChem CID140665483
Molecular FormulaC25H22N4O4
Molecular Weight442.48 g/mol
Exact Mass442.16
IUPAC Name1-N'-(4-methoxyphenyl)-1-N'-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]cyclopropane-1,1-dicarboxamide
SMILESCOc1ccc(N(C(=O)C2(C(N)=O)CC2)c2ccc3c(c2)NC(=O)C3=Cc2ccc[nH]2)cc1
InChIInChI=1S/C25H22N4O4/c1-33-18-7-4-16(5-8-18)29(24(32)25(10-11-25)23(26)31)17-6-9-19-20(13-15-3-2-12-27-15)22(30)28-21(19)14-17/h2-9,12-14,27H,10-11H2,1H3,(H2,26,31)(H,28,30)
InChIKeyRTQQMVOJAGXXNN-UHFFFAOYSA-N
XLogP3.45
TPSA117.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoyl]benzamide
CID 140665474
[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]urea
CID 141140540
N-[[5-fluoro-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoyl]-4-methoxybenzamide
CID 140665482
[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl] butanoate
CID 56932526
2-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]guanidine
CID 57110227
4-methoxy-N-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-7-yl]carbamoyl]benzamide
CID 123176936
[4-methyl-3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea
CID 154512244
1-cyclopropyl-3-[4-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]phenyl]urea
CID 165416001
1-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-phenylurea
CID 68704684
6-chloro-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one
CID 66632701
5-[(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid
CID 68792464
6-(3-aminoanilino)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
CID 66675409

Frequently Asked Questions

What is the IUPAC name of 1-N'-(4-methoxyphenyl)-1-N'-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-(4-methoxyphenyl)-1-N'-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]cyclopropane-1,1-dicarboxamide (CID 140665483) is 1-N'-(4-methoxyphenyl)-1-N'-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-(4-methoxyphenyl)-1-N'-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-(4-methoxyphenyl)-1-N'-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]cyclopropane-1,1-dicarboxamide is COc1ccc(N(C(=O)C2(C(N)=O)CC2)c2ccc3c(c2)NC(=O)C3=Cc2ccc[nH]2)cc1.
What is the InChIKey of 1-N'-(4-methoxyphenyl)-1-N'-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]cyclopropane-1,1-dicarboxamide?
The InChIKey is RTQQMVOJAGXXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4/c1-33-18-7-4-16(5-8-18)29(24(32)25(10-11-25)23(26)31)17-6-9-19-20(13-15-3-2-12-27-15)22(30)28-21(19)14-17/h2-9,12-14,27H,10-11H2,1H3,(H2,26,31)(H,28,30).
What are the key properties of 1-N'-(4-methoxyphenyl)-1-N'-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]cyclopropane-1,1-dicarboxamide?
1-N'-(4-methoxyphenyl)-1-N'-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]cyclopropane-1,1-dicarboxamide has a molecular weight of 442.48 g/mol, XLogP of 3.45, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-(4-methoxyphenyl)-1-N'-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 140665483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).