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

C27H35N3O2S — CID 58415994

IUPACtert-butyl N-ethyl-N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexyl]carbamate
SMILES[H]/N=C(/Cc1ccc2[nH]cc(C3CCC(N(CC)C(=O)OC(C)(C)C)CC3)c2c1)c1cccs1
InChIInChI=1S/C27H35N3O2S/c1-5-30(26(31)32-27(2,3)4)20-11-9-19(10-12-20)22-17-29-24-13-8-18(15-21(22)24)16-23(28)25-7-6-14-33-25/h6-8,13-15,17,19-20,28-29H,5,9-12,16H2,1-4H3/b28-23-
InChIKeyVZJQDRXVCPJRKJ-NFFVHWSESA-N
MW465.66 g/mol
LogP7.12
Rot. Bonds6

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

tert-butyl N-ethyl-N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexyl]carbamate (PubChem CID 58415994) has the molecular formula C27H35N3O2S and a molecular weight of 465.66 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexyl]carbamate
PubChem CID58415994
Molecular FormulaC27H35N3O2S
Molecular Weight465.66 g/mol
Exact Mass465.24
IUPAC Nametert-butyl N-ethyl-N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexyl]carbamate
SMILES[H]/N=C(/Cc1ccc2[nH]cc(C3CCC(N(CC)C(=O)OC(C)(C)C)CC3)c2c1)c1cccs1
InChIInChI=1S/C27H35N3O2S/c1-5-30(26(31)32-27(2,3)4)20-11-9-19(10-12-20)22-17-29-24-13-8-18(15-21(22)24)16-23(28)25-7-6-14-33-25/h6-8,13-15,17,19-20,28-29H,5,9-12,16H2,1-4H3/b28-23-
InChIKeyVZJQDRXVCPJRKJ-NFFVHWSESA-N
XLogP7.12
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.66
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

Eletriptan
CID 77993
Eletriptan Hydrobromide
CID 656631
Propyl-(6,7,8,9-tetrahydro-3H-benzo[e]indol-8-yl)-(2-thiophen-2-yl-ethyl)-amine
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
CID 2525315

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-ethyl-N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexyl]carbamate (CID 58415994) is tert-butyl N-ethyl-N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-ethyl-N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-ethyl-N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexyl]carbamate is [H]/N=C(/Cc1ccc2[nH]cc(C3CCC(N(CC)C(=O)OC(C)(C)C)CC3)c2c1)c1cccs1.
What is the InChIKey of tert-butyl N-ethyl-N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexyl]carbamate?
The InChIKey is VZJQDRXVCPJRKJ-NFFVHWSESA-N. The full InChI is InChI=1S/C27H35N3O2S/c1-5-30(26(31)32-27(2,3)4)20-11-9-19(10-12-20)22-17-29-24-13-8-18(15-21(22)24)16-23(28)25-7-6-14-33-25/h6-8,13-15,17,19-20,28-29H,5,9-12,16H2,1-4H3/b28-23-.
What are the key properties of tert-butyl N-ethyl-N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexyl]carbamate?
tert-butyl N-ethyl-N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexyl]carbamate has a molecular weight of 465.66 g/mol, XLogP of 7.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexyl]carbamate is sourced from PubChem (CID 58415994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).