methyl 3-formyl-6-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-1H-indole-4-carboxylate

C21H18N2O4 — CID 87726402

IUPACmethyl 3-formyl-6-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-1H-indole-4-carboxylate
SMILESCOC(=O)c1cc(NC(=O)[C@@H]2C[C@H]2c2ccccc2)cc2[nH]cc(C=O)c12
InChIInChI=1S/C21H18N2O4/c1-27-21(26)17-7-14(8-18-19(17)13(11-24)10-22-18)23-20(25)16-9-15(16)12-5-3-2-4-6-12/h2-8,10-11,15-16,22H,9H2,1H3,(H,23,25)/t15-,16+/m0/s1
InChIKeyLEPFDIFSZLPNTL-JKSUJKDBSA-N
MW362.39 g/mol
LogP3.51
Rot. Bonds5

About methyl 3-formyl-6-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-1H-indole-4-carboxylate

methyl 3-formyl-6-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-1H-indole-4-carboxylate (PubChem CID 87726402) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is methyl 3-formyl-6-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-1H-indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-formyl-6-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-1H-indole-4-carboxylate
PubChem CID87726402
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Namemethyl 3-formyl-6-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-1H-indole-4-carboxylate
SMILESCOC(=O)c1cc(NC(=O)[C@@H]2C[C@H]2c2ccccc2)cc2[nH]cc(C=O)c12
InChIInChI=1S/C21H18N2O4/c1-27-21(26)17-7-14(8-18-19(17)13(11-24)10-22-18)23-20(25)16-9-15(16)12-5-3-2-4-6-12/h2-8,10-11,15-16,22H,9H2,1H3,(H,23,25)/t15-,16+/m0/s1
InChIKeyLEPFDIFSZLPNTL-JKSUJKDBSA-N
XLogP3.51
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-formyl-6-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-1H-indole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-hydroxyethyl)-6-[(2-phenylcyclopropanecarbonyl)amino]-1H-indole-4-carboxylic acid
CID 141095810
methyl 2-[3-(hydroxymethyl)phenyl]-6-[(2-phenylcyclopropanecarbonyl)amino]-1H-indole-4-carboxylate
CID 69186270
dimethyl 2-[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]benzene-1,4-dicarboxylate
CID 1010270
methyl 2-[(2-phenylcyclopropanecarbonyl)amino]-1H-benzimidazole-4-carboxylate
CID 90331343
cis-(1R,2S)-N-(4-acetamidophenyl)-2-phenylcyclopropane-1-carboxamide
CID 7071046
N-(3-hydroxyphenyl)-2-phenylcyclopropane-1-carboxamide
CID 81445768
trans-(1R,2R)-N-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 135733485
cis-(1R,2S)-2-phenyl-N-[4-[4-[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]phenyl]phenyl]cyclopropane-1-carboxamide
CID 93010782
trans-(1R,2R)-N-(3-chlorophenyl)-2-phenylcyclopropane-1-carboxamide
CID 792382
N-methoxy-2-phenylcyclopropane-1-carboxamide
CID 72524749
N-(4-acetylphenyl)-2-phenylcyclopropane-1-carboxamide
CID 4205798
methyl 6-amino-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-2-carboxylate;methyl 9-oxo-6-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-2-carboxylate;trans-(1R,2R)-2-phenylcyclopropane-1-carboxylic acid;hydrochloride
CID 157197250

Frequently Asked Questions

What is the IUPAC name of methyl 3-formyl-6-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-1H-indole-4-carboxylate?
The IUPAC name of methyl 3-formyl-6-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-1H-indole-4-carboxylate (CID 87726402) is methyl 3-formyl-6-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-1H-indole-4-carboxylate.
What is the SMILES notation for methyl 3-formyl-6-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-1H-indole-4-carboxylate?
The canonical SMILES for methyl 3-formyl-6-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-1H-indole-4-carboxylate is COC(=O)c1cc(NC(=O)[C@@H]2C[C@H]2c2ccccc2)cc2[nH]cc(C=O)c12.
What is the InChIKey of methyl 3-formyl-6-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-1H-indole-4-carboxylate?
The InChIKey is LEPFDIFSZLPNTL-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-27-21(26)17-7-14(8-18-19(17)13(11-24)10-22-18)23-20(25)16-9-15(16)12-5-3-2-4-6-12/h2-8,10-11,15-16,22H,9H2,1H3,(H,23,25)/t15-,16+/m0/s1.
What are the key properties of methyl 3-formyl-6-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-1H-indole-4-carboxylate?
methyl 3-formyl-6-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-1H-indole-4-carboxylate has a molecular weight of 362.39 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-formyl-6-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-1H-indole-4-carboxylate is sourced from PubChem (CID 87726402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).