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

C26H33N3O2S — CID 58415996

IUPACtert-butyl N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate
SMILES[H]/N=C(/Cc1ccc2[nH]cc(C3CCC(N(C)C(=O)OC(C)(C)C)CC3)c2c1)c1cccs1
InChIInChI=1S/C26H33N3O2S/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/h5-7,12-14,16,18-19,27-28H,8-11,15H2,1-4H3/b27-22-
InChIKeyQUOGWNODNPJHRT-QYQHSDTDSA-N
MW451.64 g/mol
LogP6.73
Rot. Bonds5

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

tert-butyl N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate (PubChem CID 58415996) has the molecular formula C26H33N3O2S and a molecular weight of 451.64 g/mol. Its IUPAC name is tert-butyl N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate
PubChem CID58415996
Molecular FormulaC26H33N3O2S
Molecular Weight451.64 g/mol
Exact Mass451.23
IUPAC Nametert-butyl N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate
SMILES[H]/N=C(/Cc1ccc2[nH]cc(C3CCC(N(C)C(=O)OC(C)(C)C)CC3)c2c1)c1cccs1
InChIInChI=1S/C26H33N3O2S/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/h5-7,12-14,16,18-19,27-28H,8-11,15H2,1-4H3/b27-22-
InChIKeyQUOGWNODNPJHRT-QYQHSDTDSA-N
XLogP6.73
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.64
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate with MolForge

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Related Compounds

Eletriptan
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CID 10382523
2-(5-Thiophen-2-yl-1H-indol-3-yl)-ethylamine
CID 10198700
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
tert-butyl [(2R)-1-(1H-indol-3-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
CID 145865310
tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
CID 145865311
4-(1H-indol-3-yl)-N-(thiophen-2-ylmethyl)butanamide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate (CID 58415996) is tert-butyl N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate is [H]/N=C(/Cc1ccc2[nH]cc(C3CCC(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]cyclohexyl]-N-methylcarbamate?
The InChIKey is QUOGWNODNPJHRT-QYQHSDTDSA-N. The full InChI is InChI=1S/C26H33N3O2S/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/h5-7,12-14,16,18-19,27-28H,8-11,15H2,1-4H3/b27-22-.
What are the key properties of tert-butyl N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate?
tert-butyl N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate has a molecular weight of 451.64 g/mol, XLogP of 6.73, 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]cyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 58415996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).