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

C25H24N4OS — CID 18327666

IUPAC1-[(3-carbamothioylphenyl)methyl]-N-ethyl-N-(pyridin-4-ylmethyl)indole-2-carboxamide
SMILESCCN(Cc1ccncc1)C(=O)c1cc2ccccc2n1Cc1cccc(C(N)=S)c1
InChIInChI=1S/C25H24N4OS/c1-2-28(16-18-10-12-27-13-11-18)25(30)23-15-20-7-3-4-9-22(20)29(23)17-19-6-5-8-21(14-19)24(26)31/h3-15H,2,16-17H2,1H3,(H2,26,31)
InChIKeyLWPKECSHOPIROA-UHFFFAOYSA-N
MW428.56 g/mol
LogP4.38
Rot. Bonds7

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

1-[(3-carbamothioylphenyl)methyl]-N-ethyl-N-(pyridin-4-ylmethyl)indole-2-carboxamide (PubChem CID 18327666) has the molecular formula C25H24N4OS and a molecular weight of 428.56 g/mol. Its IUPAC name is 1-[(3-carbamothioylphenyl)methyl]-N-ethyl-N-(pyridin-4-ylmethyl)indole-2-carboxamide.

Molecular Properties

Compound Name1-[(3-carbamothioylphenyl)methyl]-N-ethyl-N-(pyridin-4-ylmethyl)indole-2-carboxamide
PubChem CID18327666
Molecular FormulaC25H24N4OS
Molecular Weight428.56 g/mol
Exact Mass428.17
IUPAC Name1-[(3-carbamothioylphenyl)methyl]-N-ethyl-N-(pyridin-4-ylmethyl)indole-2-carboxamide
SMILESCCN(Cc1ccncc1)C(=O)c1cc2ccccc2n1Cc1cccc(C(N)=S)c1
InChIInChI=1S/C25H24N4OS/c1-2-28(16-18-10-12-27-13-11-18)25(30)23-15-20-7-3-4-9-22(20)29(23)17-19-6-5-8-21(14-19)24(26)31/h3-15H,2,16-17H2,1H3,(H2,26,31)
InChIKeyLWPKECSHOPIROA-UHFFFAOYSA-N
XLogP4.38
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-carbamothioylphenyl)methyl]-N-ethyl-N-(pyridin-4-ylmethyl)indole-2-carboxamide?
The IUPAC name of 1-[(3-carbamothioylphenyl)methyl]-N-ethyl-N-(pyridin-4-ylmethyl)indole-2-carboxamide (CID 18327666) is 1-[(3-carbamothioylphenyl)methyl]-N-ethyl-N-(pyridin-4-ylmethyl)indole-2-carboxamide.
What is the SMILES notation for 1-[(3-carbamothioylphenyl)methyl]-N-ethyl-N-(pyridin-4-ylmethyl)indole-2-carboxamide?
The canonical SMILES for 1-[(3-carbamothioylphenyl)methyl]-N-ethyl-N-(pyridin-4-ylmethyl)indole-2-carboxamide is CCN(Cc1ccncc1)C(=O)c1cc2ccccc2n1Cc1cccc(C(N)=S)c1.
What is the InChIKey of 1-[(3-carbamothioylphenyl)methyl]-N-ethyl-N-(pyridin-4-ylmethyl)indole-2-carboxamide?
The InChIKey is LWPKECSHOPIROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4OS/c1-2-28(16-18-10-12-27-13-11-18)25(30)23-15-20-7-3-4-9-22(20)29(23)17-19-6-5-8-21(14-19)24(26)31/h3-15H,2,16-17H2,1H3,(H2,26,31).
What are the key properties of 1-[(3-carbamothioylphenyl)methyl]-N-ethyl-N-(pyridin-4-ylmethyl)indole-2-carboxamide?
1-[(3-carbamothioylphenyl)methyl]-N-ethyl-N-(pyridin-4-ylmethyl)indole-2-carboxamide has a molecular weight of 428.56 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-carbamothioylphenyl)methyl]-N-ethyl-N-(pyridin-4-ylmethyl)indole-2-carboxamide is sourced from PubChem (CID 18327666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).