N-[3-(2-chlorophenyl)prop-2-ynyl]-1H-indole-5-carboxamide

C18H13ClN2O — CID 90548825

IUPACN-[3-(2-chlorophenyl)prop-2-ynyl]-1H-indole-5-carboxamide
SMILESO=C(NCC#Cc1ccccc1Cl)c1ccc2[nH]ccc2c1
InChIInChI=1S/C18H13ClN2O/c19-16-6-2-1-4-13(16)5-3-10-21-18(22)15-7-8-17-14(12-15)9-11-20-17/h1-2,4,6-9,11-12,20H,10H2,(H,21,22)
InChIKeyDNBLAEXKNVJBCU-UHFFFAOYSA-N
MW308.77 g/mol
LogP3.60
Rot. Bonds2

About N-[3-(2-chlorophenyl)prop-2-ynyl]-1H-indole-5-carboxamide

N-[3-(2-chlorophenyl)prop-2-ynyl]-1H-indole-5-carboxamide (PubChem CID 90548825) has the molecular formula C18H13ClN2O and a molecular weight of 308.77 g/mol. Its IUPAC name is N-[3-(2-chlorophenyl)prop-2-ynyl]-1H-indole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(2-chlorophenyl)prop-2-ynyl]-1H-indole-5-carboxamide
PubChem CID90548825
Molecular FormulaC18H13ClN2O
Molecular Weight308.77 g/mol
Exact Mass308.07
IUPAC NameN-[3-(2-chlorophenyl)prop-2-ynyl]-1H-indole-5-carboxamide
SMILESO=C(NCC#Cc1ccccc1Cl)c1ccc2[nH]ccc2c1
InChIInChI=1S/C18H13ClN2O/c19-16-6-2-1-4-13(16)5-3-10-21-18(22)15-7-8-17-14(12-15)9-11-20-17/h1-2,4,6-9,11-12,20H,10H2,(H,21,22)
InChIKeyDNBLAEXKNVJBCU-UHFFFAOYSA-N
XLogP3.60
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-prop-2-ynyl-1H-indole-5-carboxamide
CID 63717307
N-[3-(4-carbamoylphenyl)prop-2-ynyl]-1H-indole-5-carboxamide
CID 90549925
N-[3-(2-chlorophenyl)prop-2-ynyl]-4-methylbenzamide
CID 90548651
N-[3-(2-chlorophenyl)prop-2-ynyl]-3-cyanobenzamide
CID 90548803
N-(2-amino-2-methylpropyl)-1H-indole-5-carboxamide
CID 113282701
N-(3-methylbutan-2-yl)-1H-indole-5-carboxamide
CID 63718611
N-[3-(methylamino)propyl]-1H-indole-5-carboxamide
CID 63749863
N-(3-methylsulfinylpropyl)-1H-indole-5-carboxamide
CID 115621267
N-pent-1-yn-3-yl-1H-indole-6-carboxamide
CID 103579373
N-[(3-chloro-4-fluorophenyl)methyl]-1H-indole-5-carboxamide
CID 63718652
N-(2-cyanophenyl)-1H-indole-5-carboxamide
CID 63770547
N-[2-(dimethylcarbamoylamino)ethyl]-1H-indole-5-carboxamide
CID 83114551

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chlorophenyl)prop-2-ynyl]-1H-indole-5-carboxamide?
The IUPAC name of N-[3-(2-chlorophenyl)prop-2-ynyl]-1H-indole-5-carboxamide (CID 90548825) is N-[3-(2-chlorophenyl)prop-2-ynyl]-1H-indole-5-carboxamide.
What is the SMILES notation for N-[3-(2-chlorophenyl)prop-2-ynyl]-1H-indole-5-carboxamide?
The canonical SMILES for N-[3-(2-chlorophenyl)prop-2-ynyl]-1H-indole-5-carboxamide is O=C(NCC#Cc1ccccc1Cl)c1ccc2[nH]ccc2c1.
What is the InChIKey of N-[3-(2-chlorophenyl)prop-2-ynyl]-1H-indole-5-carboxamide?
The InChIKey is DNBLAEXKNVJBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O/c19-16-6-2-1-4-13(16)5-3-10-21-18(22)15-7-8-17-14(12-15)9-11-20-17/h1-2,4,6-9,11-12,20H,10H2,(H,21,22).
What are the key properties of N-[3-(2-chlorophenyl)prop-2-ynyl]-1H-indole-5-carboxamide?
N-[3-(2-chlorophenyl)prop-2-ynyl]-1H-indole-5-carboxamide has a molecular weight of 308.77 g/mol, XLogP of 3.60, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chlorophenyl)prop-2-ynyl]-1H-indole-5-carboxamide is sourced from PubChem (CID 90548825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).