N-[2-(cyclohexylmethylamino)ethyl]-2-[5-(1H-indol-6-yl)-1-methylindol-1-ium-1-yl]acetamide

C28H35N4O+ — CID 91372295

IUPACN-[2-(cyclohexylmethylamino)ethyl]-2-[5-(1H-indol-6-yl)-1-methylindol-1-ium-1-yl]acetamide
SMILESC[N+]1(CC(=O)NCCNCC2CCCCC2)C=Cc2cc(-c3ccc4cc[nH]c4c3)ccc21
InChIInChI=1S/C28H34N4O/c1-32(20-28(33)31-15-14-29-19-21-5-3-2-4-6-21)16-12-25-17-23(9-10-27(25)32)24-8-7-22-11-13-30-26(22)18-24/h7-13,16-18,21,29-30H,2-6,14-15,19-20H2,1H3/p+1
InChIKeyOIJWTSBGDFXFAK-UHFFFAOYSA-O
MW443.62 g/mol
LogP5.04
Rot. Bonds8

About N-[2-(cyclohexylmethylamino)ethyl]-2-[5-(1H-indol-6-yl)-1-methylindol-1-ium-1-yl]acetamide

N-[2-(cyclohexylmethylamino)ethyl]-2-[5-(1H-indol-6-yl)-1-methylindol-1-ium-1-yl]acetamide (PubChem CID 91372295) has the molecular formula C28H35N4O+ and a molecular weight of 443.62 g/mol. Its IUPAC name is N-[2-(cyclohexylmethylamino)ethyl]-2-[5-(1H-indol-6-yl)-1-methylindol-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexylmethylamino)ethyl]-2-[5-(1H-indol-6-yl)-1-methylindol-1-ium-1-yl]acetamide
PubChem CID91372295
Molecular FormulaC28H35N4O+
Molecular Weight443.62 g/mol
Exact Mass443.28
IUPAC NameN-[2-(cyclohexylmethylamino)ethyl]-2-[5-(1H-indol-6-yl)-1-methylindol-1-ium-1-yl]acetamide
SMILESC[N+]1(CC(=O)NCCNCC2CCCCC2)C=Cc2cc(-c3ccc4cc[nH]c4c3)ccc21
InChIInChI=1S/C28H34N4O/c1-32(20-28(33)31-15-14-29-19-21-5-3-2-4-6-21)16-12-25-17-23(9-10-27(25)32)24-8-7-22-11-13-30-26(22)18-24/h7-13,16-18,21,29-30H,2-6,14-15,19-20H2,1H3/p+1
InChIKeyOIJWTSBGDFXFAK-UHFFFAOYSA-O
XLogP5.04
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.62
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-(cyclobutylmethyl)-1H-indole-6-carboxamide
CID 47190926
N-[2-(cyclohexylmethylamino)ethyl]-2-[6-(4-methoxyphenyl)indol-1-yl]acetamide
CID 68725984
N-[2-(cyclohexylmethylamino)ethyl]-2-[6-[4-(dimethylamino)phenyl]indol-1-yl]acetamide
CID 68706287
methyl 1-[2-[2-(cyclohexylmethylamino)ethylamino]-2-oxoethyl]-6-(4-methylphenyl)indole-2-carboxylate
CID 68709841
3-[4-(cyclohexylmethoxy)-3-(1H-indol-6-yl)phenyl]-2-methylpropanoic acid
CID 68826528
N-[2-(1H-indol-6-ylmethylamino)ethyl]-2-methylpropanamide
CID 102909292
N-[2-(2-methoxyethylamino)ethyl]-1H-indole-6-carboxamide
CID 83040136
methyl 2-[cyclopentyl(1H-indole-6-carbonyl)amino]acetate
CID 75381587
N-[2-(cyclohexylmethylamino)ethyl]-3-(1H-indol-3-yl)propanamide
CID 68709397
1-(4-ethylcyclohexyl)-N-(1H-indol-6-ylmethyl)methanamine
CID 102910232
N-(1H-indol-6-yl)cycloheptanecarboxamide
CID 154864355
N-cyclohexyl-1H-indole-6-carboxamide
CID 39706974

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylmethylamino)ethyl]-2-[5-(1H-indol-6-yl)-1-methylindol-1-ium-1-yl]acetamide?
The IUPAC name of N-[2-(cyclohexylmethylamino)ethyl]-2-[5-(1H-indol-6-yl)-1-methylindol-1-ium-1-yl]acetamide (CID 91372295) is N-[2-(cyclohexylmethylamino)ethyl]-2-[5-(1H-indol-6-yl)-1-methylindol-1-ium-1-yl]acetamide.
What is the SMILES notation for N-[2-(cyclohexylmethylamino)ethyl]-2-[5-(1H-indol-6-yl)-1-methylindol-1-ium-1-yl]acetamide?
The canonical SMILES for N-[2-(cyclohexylmethylamino)ethyl]-2-[5-(1H-indol-6-yl)-1-methylindol-1-ium-1-yl]acetamide is C[N+]1(CC(=O)NCCNCC2CCCCC2)C=Cc2cc(-c3ccc4cc[nH]c4c3)ccc21.
What is the InChIKey of N-[2-(cyclohexylmethylamino)ethyl]-2-[5-(1H-indol-6-yl)-1-methylindol-1-ium-1-yl]acetamide?
The InChIKey is OIJWTSBGDFXFAK-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H34N4O/c1-32(20-28(33)31-15-14-29-19-21-5-3-2-4-6-21)16-12-25-17-23(9-10-27(25)32)24-8-7-22-11-13-30-26(22)18-24/h7-13,16-18,21,29-30H,2-6,14-15,19-20H2,1H3/p+1.
What are the key properties of N-[2-(cyclohexylmethylamino)ethyl]-2-[5-(1H-indol-6-yl)-1-methylindol-1-ium-1-yl]acetamide?
N-[2-(cyclohexylmethylamino)ethyl]-2-[5-(1H-indol-6-yl)-1-methylindol-1-ium-1-yl]acetamide has a molecular weight of 443.62 g/mol, XLogP of 5.04, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexylmethylamino)ethyl]-2-[5-(1H-indol-6-yl)-1-methylindol-1-ium-1-yl]acetamide is sourced from PubChem (CID 91372295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).