1-[(3-carbamothioylphenyl)methyl]-N-(2-pyridin-4-ylethyl)indole-2-carboxamide

C24H22N4OS — CID 18327585

IUPAC1-[(3-carbamothioylphenyl)methyl]-N-(2-pyridin-4-ylethyl)indole-2-carboxamide
SMILESNC(=S)c1cccc(Cn2c(C(=O)NCCc3ccncc3)cc3ccccc32)c1
InChIInChI=1S/C24H22N4OS/c25-23(30)20-6-3-4-18(14-20)16-28-21-7-2-1-5-19(21)15-22(28)24(29)27-13-10-17-8-11-26-12-9-17/h1-9,11-12,14-15H,10,13,16H2,(H2,25,30)(H,27,29)
InChIKeyBNQISZWNVZNSPF-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.69
Rot. Bonds7

About 1-[(3-carbamothioylphenyl)methyl]-N-(2-pyridin-4-ylethyl)indole-2-carboxamide

1-[(3-carbamothioylphenyl)methyl]-N-(2-pyridin-4-ylethyl)indole-2-carboxamide (PubChem CID 18327585) has the molecular formula C24H22N4OS and a molecular weight of 414.53 g/mol. Its IUPAC name is 1-[(3-carbamothioylphenyl)methyl]-N-(2-pyridin-4-ylethyl)indole-2-carboxamide.

Molecular Properties

Compound Name1-[(3-carbamothioylphenyl)methyl]-N-(2-pyridin-4-ylethyl)indole-2-carboxamide
PubChem CID18327585
Molecular FormulaC24H22N4OS
Molecular Weight414.53 g/mol
Exact Mass414.15
IUPAC Name1-[(3-carbamothioylphenyl)methyl]-N-(2-pyridin-4-ylethyl)indole-2-carboxamide
SMILESNC(=S)c1cccc(Cn2c(C(=O)NCCc3ccncc3)cc3ccccc32)c1
InChIInChI=1S/C24H22N4OS/c25-23(30)20-6-3-4-18(14-20)16-28-21-7-2-1-5-19(21)15-22(28)24(29)27-13-10-17-8-11-26-12-9-17/h1-9,11-12,14-15H,10,13,16H2,(H2,25,30)(H,27,29)
InChIKeyBNQISZWNVZNSPF-UHFFFAOYSA-N
XLogP3.69
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-carbamothioylphenyl)methyl]-N-ethyl-N-(pyridin-4-ylmethyl)indole-2-carboxamide
CID 18327666
1-[(3-carbamimidoylphenyl)methyl]-N-ethylindole-2-carboxamide
CID 141010603
1-[(3-carbamimidoylphenyl)methyl]-N-[phenyl(pyridin-4-yl)methyl]indole-2-carboxamide
CID 11037866
methyl 1-[(3-carbamothioylphenyl)methyl]-2-(pyridin-4-ylmethylcarbamoyl)indole-3-carboxylate
CID 18327588
1-[(3-carbamimidoylphenyl)methyl]-N-[(4-chlorophenyl)methyl]indole-2-carboxamide
CID 10905825
N-[2-(3,4-diethoxyphenyl)ethyl]-1-[(3-methylphenyl)methyl]indole-2-carboxamide
CID 70789735
N-(2-phenylethyl)-3-(pyrazol-1-ylmethyl)benzamide
CID 35764030
1-benzyl-N-[(3-bromophenyl)methyl]indole-2-carboxamide
CID 51361856
5-amino-1-[(3-cyanophenyl)methyl]-N-(pyridin-4-ylmethyl)indole-2-carboxamide
CID 54425705
1-[(3-carbamimidoylphenyl)methyl]-N-[2-(4-hydroxyphenyl)ethyl]-4-methoxyindole-2-carboxamide
CID 11091496
S-pyridin-4-yl 1-benzylindole-2-carbothioate
CID 16681534
1-benzyl-N-(6-methyl-2-pyridinyl)indole-2-carboxamide
CID 11056970

Frequently Asked Questions

What is the IUPAC name of 1-[(3-carbamothioylphenyl)methyl]-N-(2-pyridin-4-ylethyl)indole-2-carboxamide?
The IUPAC name of 1-[(3-carbamothioylphenyl)methyl]-N-(2-pyridin-4-ylethyl)indole-2-carboxamide (CID 18327585) is 1-[(3-carbamothioylphenyl)methyl]-N-(2-pyridin-4-ylethyl)indole-2-carboxamide.
What is the SMILES notation for 1-[(3-carbamothioylphenyl)methyl]-N-(2-pyridin-4-ylethyl)indole-2-carboxamide?
The canonical SMILES for 1-[(3-carbamothioylphenyl)methyl]-N-(2-pyridin-4-ylethyl)indole-2-carboxamide is NC(=S)c1cccc(Cn2c(C(=O)NCCc3ccncc3)cc3ccccc32)c1.
What is the InChIKey of 1-[(3-carbamothioylphenyl)methyl]-N-(2-pyridin-4-ylethyl)indole-2-carboxamide?
The InChIKey is BNQISZWNVZNSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4OS/c25-23(30)20-6-3-4-18(14-20)16-28-21-7-2-1-5-19(21)15-22(28)24(29)27-13-10-17-8-11-26-12-9-17/h1-9,11-12,14-15H,10,13,16H2,(H2,25,30)(H,27,29).
What are the key properties of 1-[(3-carbamothioylphenyl)methyl]-N-(2-pyridin-4-ylethyl)indole-2-carboxamide?
1-[(3-carbamothioylphenyl)methyl]-N-(2-pyridin-4-ylethyl)indole-2-carboxamide has a molecular weight of 414.53 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-carbamothioylphenyl)methyl]-N-(2-pyridin-4-ylethyl)indole-2-carboxamide is sourced from PubChem (CID 18327585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).