(2R)-3-(1-acetylindol-3-yl)-N-(diaminomethylidene)-2-phenylpropanamide

C20H20N4O2 — CID 90032258

IUPAC(2R)-3-(1-acetylindol-3-yl)-N-(diaminomethylidene)-2-phenylpropanamide
SMILESCC(=O)n1cc(C[C@@H](C(=O)N=C(N)N)c2ccccc2)c2ccccc21
InChIInChI=1S/C20H20N4O2/c1-13(25)24-12-15(16-9-5-6-10-18(16)24)11-17(19(26)23-20(21)22)14-7-3-2-4-8-14/h2-10,12,17H,11H2,1H3,(H4,21,22,23,26)/t17-/m1/s1
InChIKeyOPWWCQQCVKRTNV-QGZVFWFLSA-N
MW348.41 g/mol
LogP2.43
Rot. Bonds4

About (2R)-3-(1-acetylindol-3-yl)-N-(diaminomethylidene)-2-phenylpropanamide

(2R)-3-(1-acetylindol-3-yl)-N-(diaminomethylidene)-2-phenylpropanamide (PubChem CID 90032258) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is (2R)-3-(1-acetylindol-3-yl)-N-(diaminomethylidene)-2-phenylpropanamide.

Molecular Properties

Compound Name(2R)-3-(1-acetylindol-3-yl)-N-(diaminomethylidene)-2-phenylpropanamide
PubChem CID90032258
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name(2R)-3-(1-acetylindol-3-yl)-N-(diaminomethylidene)-2-phenylpropanamide
SMILESCC(=O)n1cc(C[C@@H](C(=O)N=C(N)N)c2ccccc2)c2ccccc21
InChIInChI=1S/C20H20N4O2/c1-13(25)24-12-15(16-9-5-6-10-18(16)24)11-17(19(26)23-20(21)22)14-7-3-2-4-8-14/h2-10,12,17H,11H2,1H3,(H4,21,22,23,26)/t17-/m1/s1
InChIKeyOPWWCQQCVKRTNV-QGZVFWFLSA-N
XLogP2.43
TPSA103.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(hydroxymethyl)indol-1-yl]ethanone
CID 24819149
N-(diaminomethylidene)-3-(2-methoxyphenyl)-2-phenylpropanamide
CID 90028154
2-(1-acetylindol-3-yl)-1-phenylethanone
CID 15749679
3-(4-acetamidophenyl)-N-(diaminomethylidene)-2-phenylpropanamide
CID 90027750
N-(diaminomethylidene)-3-(2,4-dichlorophenyl)-2-phenylpropanamide;hydrochloride
CID 90028549
(2S)-N-(diaminomethylidene)-3-(3-methylphenyl)-2-phenylpropanamide
CID 73051408
(2R)-N-(diaminomethylidene)-3-naphthalen-2-yl-2-phenylpropanamide
CID 90028017
2-(4-acetamidophenyl)-N-(diaminomethylidene)-3-phenylpropanamide;hydrochloride
CID 90028577
(2S)-3-(4-cyanophenyl)-N-(diaminomethylidene)-2-phenylpropanamide
CID 73051901
2-(4-fluorophenyl)-3-(1-methylindol-3-yl)propanamide
CID 177167757
3-(2-chlorophenyl)-2-(3-chlorophenyl)-N-(diaminomethylidene)propanamide
CID 123202691
amino 3-[(2R)-2-aminopropyl]indole-1-carboxylate
CID 57120614

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1-acetylindol-3-yl)-N-(diaminomethylidene)-2-phenylpropanamide?
The IUPAC name of (2R)-3-(1-acetylindol-3-yl)-N-(diaminomethylidene)-2-phenylpropanamide (CID 90032258) is (2R)-3-(1-acetylindol-3-yl)-N-(diaminomethylidene)-2-phenylpropanamide.
What is the SMILES notation for (2R)-3-(1-acetylindol-3-yl)-N-(diaminomethylidene)-2-phenylpropanamide?
The canonical SMILES for (2R)-3-(1-acetylindol-3-yl)-N-(diaminomethylidene)-2-phenylpropanamide is CC(=O)n1cc(C[C@@H](C(=O)N=C(N)N)c2ccccc2)c2ccccc21.
What is the InChIKey of (2R)-3-(1-acetylindol-3-yl)-N-(diaminomethylidene)-2-phenylpropanamide?
The InChIKey is OPWWCQQCVKRTNV-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-13(25)24-12-15(16-9-5-6-10-18(16)24)11-17(19(26)23-20(21)22)14-7-3-2-4-8-14/h2-10,12,17H,11H2,1H3,(H4,21,22,23,26)/t17-/m1/s1.
What are the key properties of (2R)-3-(1-acetylindol-3-yl)-N-(diaminomethylidene)-2-phenylpropanamide?
(2R)-3-(1-acetylindol-3-yl)-N-(diaminomethylidene)-2-phenylpropanamide has a molecular weight of 348.41 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1-acetylindol-3-yl)-N-(diaminomethylidene)-2-phenylpropanamide is sourced from PubChem (CID 90032258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).