1-[(4-methylphenyl)methyl]-4-prop-2-enoxy-N-(2-pyrrolidin-1-ylethyl)indole-2-carboxamide

C26H31N3O2 — CID 42807246

IUPAC1-[(4-methylphenyl)methyl]-4-prop-2-enoxy-N-(2-pyrrolidin-1-ylethyl)indole-2-carboxamide
SMILESC=CCOc1cccc2c1cc(C(=O)NCCN1CCCC1)n2Cc1ccc(C)cc1
InChIInChI=1S/C26H31N3O2/c1-3-17-31-25-8-6-7-23-22(25)18-24(26(30)27-13-16-28-14-4-5-15-28)29(23)19-21-11-9-20(2)10-12-21/h3,6-12,18H,1,4-5,13-17,19H2,2H3,(H,27,30)
InChIKeyJHLZWFANHGCXOJ-UHFFFAOYSA-N
MW417.55 g/mol
LogP4.39
Rot. Bonds9

About 1-[(4-methylphenyl)methyl]-4-prop-2-enoxy-N-(2-pyrrolidin-1-ylethyl)indole-2-carboxamide

1-[(4-methylphenyl)methyl]-4-prop-2-enoxy-N-(2-pyrrolidin-1-ylethyl)indole-2-carboxamide (PubChem CID 42807246) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-4-prop-2-enoxy-N-(2-pyrrolidin-1-ylethyl)indole-2-carboxamide.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-4-prop-2-enoxy-N-(2-pyrrolidin-1-ylethyl)indole-2-carboxamide
PubChem CID42807246
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name1-[(4-methylphenyl)methyl]-4-prop-2-enoxy-N-(2-pyrrolidin-1-ylethyl)indole-2-carboxamide
SMILESC=CCOc1cccc2c1cc(C(=O)NCCN1CCCC1)n2Cc1ccc(C)cc1
InChIInChI=1S/C26H31N3O2/c1-3-17-31-25-8-6-7-23-22(25)18-24(26(30)27-13-16-28-14-4-5-15-28)29(23)19-21-11-9-20(2)10-12-21/h3,6-12,18H,1,4-5,13-17,19H2,2H3,(H,27,30)
InChIKeyJHLZWFANHGCXOJ-UHFFFAOYSA-N
XLogP4.39
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-1-[(4-methylphenyl)methyl]-4-prop-2-enoxyindole-2-carboxamide
CID 42667137
[1-[(4-methylphenyl)methyl]-4-prop-2-enoxyindol-2-yl]-piperidin-1-ylmethanone
CID 42667129
N-tert-butyl-1-[(4-methylphenyl)methyl]-4-prop-2-enoxyindole-2-carboxamide
CID 42667127
N-[(2R)-butan-2-yl]-1-[(4-methylphenyl)methyl]-4-prop-2-enoxyindole-2-carboxamide
CID 93127425
N-[(2S)-butan-2-yl]-1-[(4-methylphenyl)methyl]-4-prop-2-enoxyindole-2-carboxamide
CID 93127426
4-phenylmethoxy-N-(2-piperidin-1-ylethyl)-1-propylindole-2-carboxamide
CID 42804025
N-butyl-1-[(2-methylphenyl)methyl]-4-prop-2-enoxyindole-2-carboxamide
CID 42667169
1-[(3,4-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-4-prop-2-enoxyindole-2-carboxamide
CID 42807293
4-prop-2-enoxy-N-(2-pyridin-2-ylethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide
CID 42667040
4-ethoxy-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
CID 42804741
[1-[(2,6-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]-pyrrolidin-1-ylmethanone
CID 42667209
(4-benzylpiperazin-1-yl)-[1-[(2,6-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]methanone
CID 42667216

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-4-prop-2-enoxy-N-(2-pyrrolidin-1-ylethyl)indole-2-carboxamide?
The IUPAC name of 1-[(4-methylphenyl)methyl]-4-prop-2-enoxy-N-(2-pyrrolidin-1-ylethyl)indole-2-carboxamide (CID 42807246) is 1-[(4-methylphenyl)methyl]-4-prop-2-enoxy-N-(2-pyrrolidin-1-ylethyl)indole-2-carboxamide.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-4-prop-2-enoxy-N-(2-pyrrolidin-1-ylethyl)indole-2-carboxamide?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-4-prop-2-enoxy-N-(2-pyrrolidin-1-ylethyl)indole-2-carboxamide is C=CCOc1cccc2c1cc(C(=O)NCCN1CCCC1)n2Cc1ccc(C)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-4-prop-2-enoxy-N-(2-pyrrolidin-1-ylethyl)indole-2-carboxamide?
The InChIKey is JHLZWFANHGCXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-3-17-31-25-8-6-7-23-22(25)18-24(26(30)27-13-16-28-14-4-5-15-28)29(23)19-21-11-9-20(2)10-12-21/h3,6-12,18H,1,4-5,13-17,19H2,2H3,(H,27,30).
What are the key properties of 1-[(4-methylphenyl)methyl]-4-prop-2-enoxy-N-(2-pyrrolidin-1-ylethyl)indole-2-carboxamide?
1-[(4-methylphenyl)methyl]-4-prop-2-enoxy-N-(2-pyrrolidin-1-ylethyl)indole-2-carboxamide has a molecular weight of 417.55 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-4-prop-2-enoxy-N-(2-pyrrolidin-1-ylethyl)indole-2-carboxamide is sourced from PubChem (CID 42807246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).