N-[(2-chlorophenyl)methyl]-3-(1H-indol-3-yl)prop-2-enamide

C18H15ClN2O — CID 73338848

IUPACN-[(2-chlorophenyl)methyl]-3-(1H-indol-3-yl)prop-2-enamide
SMILESO=C(C=Cc1c[nH]c2ccccc12)NCc1ccccc1Cl
InChIInChI=1S/C18H15ClN2O/c19-16-7-3-1-5-14(16)12-21-18(22)10-9-13-11-20-17-8-4-2-6-15(13)17/h1-11,20H,12H2,(H,21,22)
InChIKeyBENBCHOHVJWBLQ-UHFFFAOYSA-N
MW310.78 g/mol
LogP4.15
Rot. Bonds4

About N-[(2-chlorophenyl)methyl]-3-(1H-indol-3-yl)prop-2-enamide

N-[(2-chlorophenyl)methyl]-3-(1H-indol-3-yl)prop-2-enamide (PubChem CID 73338848) has the molecular formula C18H15ClN2O and a molecular weight of 310.78 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-3-(1H-indol-3-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-3-(1H-indol-3-yl)prop-2-enamide
PubChem CID73338848
Molecular FormulaC18H15ClN2O
Molecular Weight310.78 g/mol
Exact Mass310.09
IUPAC NameN-[(2-chlorophenyl)methyl]-3-(1H-indol-3-yl)prop-2-enamide
SMILESO=C(C=Cc1c[nH]c2ccccc12)NCc1ccccc1Cl
InChIInChI=1S/C18H15ClN2O/c19-16-7-3-1-5-14(16)12-21-18(22)10-9-13-11-20-17-8-4-2-6-15(13)17/h1-11,20H,12H2,(H,21,22)
InChIKeyBENBCHOHVJWBLQ-UHFFFAOYSA-N
XLogP4.15
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chlorophenyl)-N-(1H-indol-3-ylmethyl)acetamide
CID 110673257
3-(1H-indol-3-yl)-N-[2-(1H-indol-3-yl)ethenyl]prop-2-enamide
CID 54348960
N-(2-tert-butylsulfanylethyl)-3-(1H-indol-3-yl)prop-2-enamide
CID 3860366
(E)-N-[(2-chlorophenyl)methyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 9427455
N-cyclopentyl-3-(1H-indol-3-yl)prop-2-enamide
CID 73338847
N-[(2-chlorophenyl)methyl]-3-(3-fluorophenyl)prop-2-enamide
CID 4810781
1,3-bis(1H-indol-3-yl)prop-2-en-1-one
CID 4206840
methyl (2S)-2-[3-(2-chlorophenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoate
CID 86655445
(E)-N-[(2-chlorophenyl)methyl]-3-[4-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 16652528
(E)-3-(2-chlorophenyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 9142549
(E)-N-[(2-chlorophenyl)methyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide
CID 9079335
(E)-N-[(2-chlorophenyl)methyl]-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 9165268

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-3-(1H-indol-3-yl)prop-2-enamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-3-(1H-indol-3-yl)prop-2-enamide (CID 73338848) is N-[(2-chlorophenyl)methyl]-3-(1H-indol-3-yl)prop-2-enamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-3-(1H-indol-3-yl)prop-2-enamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-3-(1H-indol-3-yl)prop-2-enamide is O=C(C=Cc1c[nH]c2ccccc12)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-3-(1H-indol-3-yl)prop-2-enamide?
The InChIKey is BENBCHOHVJWBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O/c19-16-7-3-1-5-14(16)12-21-18(22)10-9-13-11-20-17-8-4-2-6-15(13)17/h1-11,20H,12H2,(H,21,22).
What are the key properties of N-[(2-chlorophenyl)methyl]-3-(1H-indol-3-yl)prop-2-enamide?
N-[(2-chlorophenyl)methyl]-3-(1H-indol-3-yl)prop-2-enamide has a molecular weight of 310.78 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-3-(1H-indol-3-yl)prop-2-enamide is sourced from PubChem (CID 73338848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).