N-(2-aminophenyl)-6-[1-(1H-indol-3-ylmethylamino)ethyl]-1-benzothiophene-2-carboxamide

C26H24N4OS — CID 11961249

IUPACN-(2-aminophenyl)-6-[1-(1H-indol-3-ylmethylamino)ethyl]-1-benzothiophene-2-carboxamide
SMILESCC(NCc1c[nH]c2ccccc12)c1ccc2cc(C(=O)Nc3ccccc3N)sc2c1
InChIInChI=1S/C26H24N4OS/c1-16(28-14-19-15-29-22-8-4-2-6-20(19)22)17-10-11-18-13-25(32-24(18)12-17)26(31)30-23-9-5-3-7-21(23)27/h2-13,15-16,28-29H,14,27H2,1H3,(H,30,31)
InChIKeyUPXSFFVWUCWNEP-UHFFFAOYSA-N
MW440.57 g/mol
LogP6.07
Rot. Bonds6

About N-(2-aminophenyl)-6-[1-(1H-indol-3-ylmethylamino)ethyl]-1-benzothiophene-2-carboxamide

N-(2-aminophenyl)-6-[1-(1H-indol-3-ylmethylamino)ethyl]-1-benzothiophene-2-carboxamide (PubChem CID 11961249) has the molecular formula C26H24N4OS and a molecular weight of 440.57 g/mol. Its IUPAC name is N-(2-aminophenyl)-6-[1-(1H-indol-3-ylmethylamino)ethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-6-[1-(1H-indol-3-ylmethylamino)ethyl]-1-benzothiophene-2-carboxamide
PubChem CID11961249
Molecular FormulaC26H24N4OS
Molecular Weight440.57 g/mol
Exact Mass440.17
IUPAC NameN-(2-aminophenyl)-6-[1-(1H-indol-3-ylmethylamino)ethyl]-1-benzothiophene-2-carboxamide
SMILESCC(NCc1c[nH]c2ccccc12)c1ccc2cc(C(=O)Nc3ccccc3N)sc2c1
InChIInChI=1S/C26H24N4OS/c1-16(28-14-19-15-29-22-8-4-2-6-20(19)22)17-10-11-18-13-25(32-24(18)12-17)26(31)30-23-9-5-3-7-21(23)27/h2-13,15-16,28-29H,14,27H2,1H3,(H,30,31)
InChIKeyUPXSFFVWUCWNEP-UHFFFAOYSA-N
XLogP6.07
TPSA82.94 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.57
LogP ≤ 56.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-[[2-[(2-aminophenyl)carbamoyl]-1-benzothiophen-6-yl]methyl]carbamate
CID 68696380
N'-[2-(1H-indol-3-yl)acetyl]-1-benzothiophene-2-carbohydrazide
CID 32754732
2-(1H-indol-3-yl)-N-[(1S)-1-naphthalen-2-ylethyl]acetamide
CID 40810685
1-(3-chlorophenyl)-N-(1H-indol-3-ylmethyl)ethanamine
CID 60664434
N-hydroxy-6-[1-(2-methylpropylamino)ethyl]-1-benzothiophene-2-carboxamide
CID 15604754
N-(2-aminophenyl)-6-[1-benzamido-2-(4-methoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 11960262
(1R)-N-(1H-indol-3-ylmethyl)-1-pyridin-4-ylethanamine
CID 81406304
2-(1H-indol-3-ylmethylamino)propanoic acid
CID 62324113
2-(1H-indol-3-ylmethylamino)-N-methylpropanamide
CID 61057745
(1S)-N-(1H-indol-3-ylmethyl)-1-pyridin-3-ylethanamine
CID 81407385
N-(2-aminophenyl)-4-[[[2-[[2-(dimethylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzamide
CID 54761314
4-tert-butyl-N-[2-[[2-(1H-indol-3-yl)acetyl]amino]phenyl]benzamide
CID 31974149

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-6-[1-(1H-indol-3-ylmethylamino)ethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-aminophenyl)-6-[1-(1H-indol-3-ylmethylamino)ethyl]-1-benzothiophene-2-carboxamide (CID 11961249) is N-(2-aminophenyl)-6-[1-(1H-indol-3-ylmethylamino)ethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-aminophenyl)-6-[1-(1H-indol-3-ylmethylamino)ethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-aminophenyl)-6-[1-(1H-indol-3-ylmethylamino)ethyl]-1-benzothiophene-2-carboxamide is CC(NCc1c[nH]c2ccccc12)c1ccc2cc(C(=O)Nc3ccccc3N)sc2c1.
What is the InChIKey of N-(2-aminophenyl)-6-[1-(1H-indol-3-ylmethylamino)ethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is UPXSFFVWUCWNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4OS/c1-16(28-14-19-15-29-22-8-4-2-6-20(19)22)17-10-11-18-13-25(32-24(18)12-17)26(31)30-23-9-5-3-7-21(23)27/h2-13,15-16,28-29H,14,27H2,1H3,(H,30,31).
What are the key properties of N-(2-aminophenyl)-6-[1-(1H-indol-3-ylmethylamino)ethyl]-1-benzothiophene-2-carboxamide?
N-(2-aminophenyl)-6-[1-(1H-indol-3-ylmethylamino)ethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 440.57 g/mol, XLogP of 6.07, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-6-[1-(1H-indol-3-ylmethylamino)ethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 11961249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).