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

C49H62N6O2S2 — CID 123607031

IUPACtert-butyl N-ethyl-N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexyl]carbamate;N-ethyl-4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexan-1-amine
SMILES[H]/N=C(/Cc1ccc2[nH]cc(C3CCC(N(CC)C(=O)OC(C)(C)C)CC3)c2c1)c1cccs1.[H]/N=C(/Cc1ccc2[nH]cc(C3CCC(NCC)CC3)c2c1)c1cccs1
InChIInChI=1S/C27H35N3O2S.C22H27N3S/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;1-2-24-17-8-6-16(7-9-17)19-14-25-21-10-5-15(12-18(19)21)13-20(23)22-4-3-11-26-22/h6-8,13-15,17,19-20,28-29H,5,9-12,16H2,1-4H3;3-5,10-12,14,16-17,23-25H,2,6-9,13H2,1H3/b28-23-;23-20-
InChIKeyGEYYBODEPKDKQU-VPTBDAKXSA-N
MW831.21 g/mol
LogP12.60
Rot. Bonds12

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

tert-butyl N-ethyl-N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexyl]carbamate;N-ethyl-4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexan-1-amine (PubChem CID 123607031) has the molecular formula C49H62N6O2S2 and a molecular weight of 831.21 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;N-ethyl-4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexan-1-amine.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexyl]carbamate;N-ethyl-4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexan-1-amine
PubChem CID123607031
Molecular FormulaC49H62N6O2S2
Molecular Weight831.21 g/mol
Exact Mass830.44
IUPAC Nametert-butyl N-ethyl-N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexyl]carbamate;N-ethyl-4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexan-1-amine
SMILES[H]/N=C(/Cc1ccc2[nH]cc(C3CCC(N(CC)C(=O)OC(C)(C)C)CC3)c2c1)c1cccs1.[H]/N=C(/Cc1ccc2[nH]cc(C3CCC(NCC)CC3)c2c1)c1cccs1
InChIInChI=1S/C27H35N3O2S.C22H27N3S/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;1-2-24-17-8-6-16(7-9-17)19-14-25-21-10-5-15(12-18(19)21)13-20(23)22-4-3-11-26-22/h6-8,13-15,17,19-20,28-29H,5,9-12,16H2,1-4H3;3-5,10-12,14,16-17,23-25H,2,6-9,13H2,1H3/b28-23-;23-20-
InChIKeyGEYYBODEPKDKQU-VPTBDAKXSA-N
XLogP12.60
TPSA120.85 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.21
LogP ≤ 512.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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;N-ethyl-4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexan-1-amine with MolForge

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Related Compounds

3-[2-(2,5-Dimethyl-pyrrolidin-1-yl)-ethyl]-5-thiophen-2-yl-1H-indole
CID 10403999
Ac-Phe-[Orn-Pro-cha-Trp-Thi]
CID 25109748
5-(1H-indol-5-yl)-1-methyl-3-thiophen-2-yl-2-thiophen-3-ylindole
CID 44142655
5-(1H-indol-6-yl)-1-methyl-3-thiophen-2-yl-2-thiophen-3-ylindole
CID 44142657
5-(1H-indol-4-yl)-1-methyl-3-thiophen-2-yl-2-thiophen-3-ylindole
CID 44142654
(E)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-thiophen-2-ylprop-2-enamide
CID 44533930
(E)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-thiophen-3-ylprop-2-enamide
CID 44534524
3-[[5-[bis(1H-indol-3-yl)methyl]thiophen-2-yl]-(1H-indol-3-yl)methyl]-1H-indole
CID 57326687
tert-butyl N-[2-[3-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]carbamate
CID 162655706
3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-5-thiophen-2-yl-1H-indole
CID 9818612
3-[(1-methylpyrrolidin-2-yl)methyl]-5-thiophen-3-yl-1H-indole
CID 9971816
3-(1-methylpyrrolidin-3-yl)-5-thiophen-2-yl-1H-indole
CID 10423921

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;N-ethyl-4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexan-1-amine?
The IUPAC name of tert-butyl N-ethyl-N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexyl]carbamate;N-ethyl-4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexan-1-amine (CID 123607031) is tert-butyl N-ethyl-N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexyl]carbamate;N-ethyl-4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexan-1-amine.
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;N-ethyl-4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexan-1-amine?
The canonical SMILES for tert-butyl N-ethyl-N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexyl]carbamate;N-ethyl-4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexan-1-amine is [H]/N=C(/Cc1ccc2[nH]cc(C3CCC(N(CC)C(=O)OC(C)(C)C)CC3)c2c1)c1cccs1.[H]/N=C(/Cc1ccc2[nH]cc(C3CCC(NCC)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;N-ethyl-4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexan-1-amine?
The InChIKey is GEYYBODEPKDKQU-VPTBDAKXSA-N. The full InChI is InChI=1S/C27H35N3O2S.C22H27N3S/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;1-2-24-17-8-6-16(7-9-17)19-14-25-21-10-5-15(12-18(19)21)13-20(23)22-4-3-11-26-22/h6-8,13-15,17,19-20,28-29H,5,9-12,16H2,1-4H3;3-5,10-12,14,16-17,23-25H,2,6-9,13H2,1H3/b28-23-;23-20-.
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;N-ethyl-4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexan-1-amine?
tert-butyl N-ethyl-N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexyl]carbamate;N-ethyl-4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexan-1-amine has a molecular weight of 831.21 g/mol, XLogP of 12.60, 12 rotatable bonds, 5 hydrogen bond donors, and 7 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;N-ethyl-4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexan-1-amine is sourced from PubChem (CID 123607031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).