2-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]guanidine

C14H13N5O — CID 57110227

IUPAC2-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]guanidine
SMILESNC(N)=Nc1ccc2c(c1)C(=Cc1ccc[nH]1)C(=O)N2
InChIInChI=1S/C14H13N5O/c15-14(16)18-9-3-4-12-10(7-9)11(13(20)19-12)6-8-2-1-5-17-8/h1-7,17H,(H,19,20)(H4,15,16,18)
InChIKeyCMVXJNGFNDMRGF-UHFFFAOYSA-N
MW267.29 g/mol
LogP1.41
Rot. Bonds2

About 2-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]guanidine

2-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]guanidine (PubChem CID 57110227) has the molecular formula C14H13N5O and a molecular weight of 267.29 g/mol. Its IUPAC name is 2-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]guanidine.

Molecular Properties

Compound Name2-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]guanidine
PubChem CID57110227
Molecular FormulaC14H13N5O
Molecular Weight267.29 g/mol
Exact Mass267.11
IUPAC Name2-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]guanidine
SMILESNC(N)=Nc1ccc2c(c1)C(=Cc1ccc[nH]1)C(=O)N2
InChIInChI=1S/C14H13N5O/c15-14(16)18-9-3-4-12-10(7-9)11(13(20)19-12)6-8-2-1-5-17-8/h1-7,17H,(H,19,20)(H4,15,16,18)
InChIKeyCMVXJNGFNDMRGF-UHFFFAOYSA-N
XLogP1.41
TPSA109.29 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(5-methylthiophen-2-yl)methylidene]-2-oxo-1H-indol-5-yl]guanidine
CID 57274644
(3Z)-5-nitro-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
CID 10658651
(3Z)-5-[2-(3-hydroxyphenyl)ethynyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
CID 10268240
[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]urea
CID 141140540
benzyl 2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indole-5-carboxylate
CID 57055183
(3E)-5-[hydroxy(thiophen-2-yl)methyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
CID 177494788
[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl] butanoate
CID 56932526
(3Z)-5-(2-methylpyrazol-3-yl)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
CID 46233106
5-[(4-fluorophenyl)methylamino]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
CID 175592071
5-[(3,5-difluorophenyl)methylamino]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
CID 175592069
5-[(2,5-difluorophenyl)methylamino]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
CID 175592085
6-(3-aminoanilino)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
CID 66675409

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]guanidine?
The IUPAC name of 2-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]guanidine (CID 57110227) is 2-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]guanidine.
What is the SMILES notation for 2-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]guanidine?
The canonical SMILES for 2-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]guanidine is NC(N)=Nc1ccc2c(c1)C(=Cc1ccc[nH]1)C(=O)N2.
What is the InChIKey of 2-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]guanidine?
The InChIKey is CMVXJNGFNDMRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O/c15-14(16)18-9-3-4-12-10(7-9)11(13(20)19-12)6-8-2-1-5-17-8/h1-7,17H,(H,19,20)(H4,15,16,18).
What are the key properties of 2-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]guanidine?
2-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]guanidine has a molecular weight of 267.29 g/mol, XLogP of 1.41, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]guanidine is sourced from PubChem (CID 57110227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).