tert-butyl N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohex-3-en-1-yl]-N-methylcarbamate

C26H31N3O2S — CID 58415982

IUPACtert-butyl N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohex-3-en-1-yl]-N-methylcarbamate
SMILES[H]/N=C(/Cc1ccc2[nH]cc(C3=CCC(N(C)C(=O)OC(C)(C)C)CC3)c2c1)c1cccs1
InChIInChI=1S/C26H31N3O2S/c1-26(2,3)31-25(30)29(4)19-10-8-18(9-11-19)21-16-28-23-12-7-17(14-20(21)23)15-22(27)24-6-5-13-32-24/h5-8,12-14,16,19,27-28H,9-11,15H2,1-4H3/b27-22-
InChIKeyBAAFFCLTIJNHJL-QYQHSDTDSA-N
MW449.62 g/mol
LogP6.64
Rot. Bonds5

About tert-butyl N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohex-3-en-1-yl]-N-methylcarbamate

tert-butyl N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohex-3-en-1-yl]-N-methylcarbamate (PubChem CID 58415982) has the molecular formula C26H31N3O2S and a molecular weight of 449.62 g/mol. Its IUPAC name is tert-butyl N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohex-3-en-1-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohex-3-en-1-yl]-N-methylcarbamate
PubChem CID58415982
Molecular FormulaC26H31N3O2S
Molecular Weight449.62 g/mol
Exact Mass449.21
IUPAC Nametert-butyl N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohex-3-en-1-yl]-N-methylcarbamate
SMILES[H]/N=C(/Cc1ccc2[nH]cc(C3=CCC(N(C)C(=O)OC(C)(C)C)CC3)c2c1)c1cccs1
InChIInChI=1S/C26H31N3O2S/c1-26(2,3)31-25(30)29(4)19-10-8-18(9-11-19)21-16-28-23-12-7-17(14-20(21)23)15-22(27)24-6-5-13-32-24/h5-8,12-14,16,19,27-28H,9-11,15H2,1-4H3/b27-22-
InChIKeyBAAFFCLTIJNHJL-QYQHSDTDSA-N
XLogP6.64
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.62
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Eletriptan
CID 77993
Eletriptan Hydrobromide
CID 656631
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CID 10382523
3-[5-(thiophen-3-yl)pyridin-3-yl]-1H-indole
CID 5329361
2-(5-Thiophen-2-yl-1H-indol-3-yl)-ethylamine
CID 10198700
N-(pyridin-2-ylmethyl)-2-(2-thien-2-yl-1H-indol-1-yl)acetamide
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Tert-Butyl [(2s)-1-(1h-Indol-3-Yl)-3-({3-Oxo-3-[(Pyridin-3-Ylmethyl)amino]propyl}sulfanyl)propan-2-Yl]carbamate
CID 91885510
Dimethyl-[2-(5-thiophen-2-yl-1H-indol-3-yl)-ethyl]-amine
CID 11402988
Dimethyl-[2-(5-thiophen-3-yl-1H-indol-3-yl)-ethyl]-amine
CID 44214329
5-[2-(benzenesulfonyl)ethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole
CID 156850
2-(1H-indol-3-yl)-2-(thiophen-2-yl)ethan-1-amine
CID 3745859
N-[3-(1,2,3,6-Tetrahydro-1-methyl-4-pyridinyl)-1H-indol-5-yl]-2-thiophenecarboximidamide
CID 15951194

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohex-3-en-1-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohex-3-en-1-yl]-N-methylcarbamate (CID 58415982) is tert-butyl N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohex-3-en-1-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohex-3-en-1-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohex-3-en-1-yl]-N-methylcarbamate is [H]/N=C(/Cc1ccc2[nH]cc(C3=CCC(N(C)C(=O)OC(C)(C)C)CC3)c2c1)c1cccs1.
What is the InChIKey of tert-butyl N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohex-3-en-1-yl]-N-methylcarbamate?
The InChIKey is BAAFFCLTIJNHJL-QYQHSDTDSA-N. The full InChI is InChI=1S/C26H31N3O2S/c1-26(2,3)31-25(30)29(4)19-10-8-18(9-11-19)21-16-28-23-12-7-17(14-20(21)23)15-22(27)24-6-5-13-32-24/h5-8,12-14,16,19,27-28H,9-11,15H2,1-4H3/b27-22-.
What are the key properties of tert-butyl N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohex-3-en-1-yl]-N-methylcarbamate?
tert-butyl N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohex-3-en-1-yl]-N-methylcarbamate has a molecular weight of 449.62 g/mol, XLogP of 6.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohex-3-en-1-yl]-N-methylcarbamate is sourced from PubChem (CID 58415982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).