methyl 3-(N-[2-[(4-cyanoanilino)methyl]-1H-indole-5-carbonyl]anilino)propanoate

C27H24N4O3 — CID 18412419

IUPACmethyl 3-(N-[2-[(4-cyanoanilino)methyl]-1H-indole-5-carbonyl]anilino)propanoate
SMILESCOC(=O)CCN(C(=O)c1ccc2[nH]c(CNc3ccc(C#N)cc3)cc2c1)c1ccccc1
InChIInChI=1S/C27H24N4O3/c1-34-26(32)13-14-31(24-5-3-2-4-6-24)27(33)20-9-12-25-21(15-20)16-23(30-25)18-29-22-10-7-19(17-28)8-11-22/h2-12,15-16,29-30H,13-14,18H2,1H3
InChIKeyIBDOSCHKLYLJMA-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.86
Rot. Bonds8

About methyl 3-(N-[2-[(4-cyanoanilino)methyl]-1H-indole-5-carbonyl]anilino)propanoate

methyl 3-(N-[2-[(4-cyanoanilino)methyl]-1H-indole-5-carbonyl]anilino)propanoate (PubChem CID 18412419) has the molecular formula C27H24N4O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is methyl 3-(N-[2-[(4-cyanoanilino)methyl]-1H-indole-5-carbonyl]anilino)propanoate.

Molecular Properties

Compound Namemethyl 3-(N-[2-[(4-cyanoanilino)methyl]-1H-indole-5-carbonyl]anilino)propanoate
PubChem CID18412419
Molecular FormulaC27H24N4O3
Molecular Weight452.51 g/mol
Exact Mass452.18
IUPAC Namemethyl 3-(N-[2-[(4-cyanoanilino)methyl]-1H-indole-5-carbonyl]anilino)propanoate
SMILESCOC(=O)CCN(C(=O)c1ccc2[nH]c(CNc3ccc(C#N)cc3)cc2c1)c1ccccc1
InChIInChI=1S/C27H24N4O3/c1-34-26(32)13-14-31(24-5-3-2-4-6-24)27(33)20-9-12-25-21(15-20)16-23(30-25)18-29-22-10-7-19(17-28)8-11-22/h2-12,15-16,29-30H,13-14,18H2,1H3
InChIKeyIBDOSCHKLYLJMA-UHFFFAOYSA-N
XLogP4.86
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-(N-[2-[(4-cyanoanilino)methyl]-1H-indole-5-carbonyl]anilino)propanoate with MolForge

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Related Compounds

methyl 3-(N-[3-[[2-(4-cyanoanilino)acetyl]amino]-4-(methylamino)benzoyl]anilino)propanoate
CID 66706328
methyl 3-(N-[2-[2-(4-cyanophenyl)ethyl]quinazoline-7-carbonyl]anilino)propanoate
CID 18412551
ethyl 3-(N-[2-[(4-cyanoanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-4-fluoroanilino)propanoate
CID 141331251
methyl 3-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylindole-5-carbonyl]anilino)propanoate;hydroiodide
CID 18412383
methyl 3-(N-[2-[[4-[(E)-N'-cyclohexyloxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate
CID 18412289
methyl 3-(4-cyanoanilino)propanoate
CID 43243076
[5-[(3-methoxy-3-oxopropyl)-phenylcarbamoyl]-2-(methylamino)phenyl]-dioxidoazanium
CID 163963236
ethyl 3-(N-[2-[(4-cyano-N-methylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate
CID 18412672
ethyl 3-(N-[2-[(4-cyanophenoxy)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate
CID 18412642
ethyl 3-[[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydrobromide
CID 24999987
N-benzyl-4-cyano-N-[3-[2-(4-methoxyanilino)-2-oxoethyl]phenyl]benzamide
CID 46056715
ethyl 3-(N-[2-[(4-cyanophenyl)methylsulfanyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate
CID 18412288

Frequently Asked Questions

What is the IUPAC name of methyl 3-(N-[2-[(4-cyanoanilino)methyl]-1H-indole-5-carbonyl]anilino)propanoate?
The IUPAC name of methyl 3-(N-[2-[(4-cyanoanilino)methyl]-1H-indole-5-carbonyl]anilino)propanoate (CID 18412419) is methyl 3-(N-[2-[(4-cyanoanilino)methyl]-1H-indole-5-carbonyl]anilino)propanoate.
What is the SMILES notation for methyl 3-(N-[2-[(4-cyanoanilino)methyl]-1H-indole-5-carbonyl]anilino)propanoate?
The canonical SMILES for methyl 3-(N-[2-[(4-cyanoanilino)methyl]-1H-indole-5-carbonyl]anilino)propanoate is COC(=O)CCN(C(=O)c1ccc2[nH]c(CNc3ccc(C#N)cc3)cc2c1)c1ccccc1.
What is the InChIKey of methyl 3-(N-[2-[(4-cyanoanilino)methyl]-1H-indole-5-carbonyl]anilino)propanoate?
The InChIKey is IBDOSCHKLYLJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3/c1-34-26(32)13-14-31(24-5-3-2-4-6-24)27(33)20-9-12-25-21(15-20)16-23(30-25)18-29-22-10-7-19(17-28)8-11-22/h2-12,15-16,29-30H,13-14,18H2,1H3.
What are the key properties of methyl 3-(N-[2-[(4-cyanoanilino)methyl]-1H-indole-5-carbonyl]anilino)propanoate?
methyl 3-(N-[2-[(4-cyanoanilino)methyl]-1H-indole-5-carbonyl]anilino)propanoate has a molecular weight of 452.51 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(N-[2-[(4-cyanoanilino)methyl]-1H-indole-5-carbonyl]anilino)propanoate is sourced from PubChem (CID 18412419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).