N'-[3-[4-(ethylamino)cyclohexyl]-1H-indol-5-yl]thiophene-2-carboximidamide

C63H78N12S3 — CID 159028072

IUPACN'-[3-[4-(ethylamino)cyclohexyl]-1H-indol-5-yl]thiophene-2-carboximidamide
SMILESCCNC1CCC(c2c[nH]c3ccc(/N=C(\N)c4cccs4)cc23)CC1.CCNC1CCC(c2c[nH]c3ccc(/N=C(\N)c4cccs4)cc23)CC1.CCNC1CCC(c2c[nH]c3ccc(/N=C(\N)c4cccs4)cc23)CC1
InChIInChI=1S/3C21H26N4S/c3*1-2-23-15-7-5-14(6-8-15)18-13-24-19-10-9-16(12-17(18)19)25-21(22)20-4-3-11-26-20/h3*3-4,9-15,23-24H,2,5-8H2,1H3,(H2,22,25)
InChIKeyJUNKVWYQSAMCRV-UHFFFAOYSA-N
MW1099.60 g/mol
LogP14.71
Rot. Bonds15

About N'-[3-[4-(ethylamino)cyclohexyl]-1H-indol-5-yl]thiophene-2-carboximidamide

N'-[3-[4-(ethylamino)cyclohexyl]-1H-indol-5-yl]thiophene-2-carboximidamide (PubChem CID 159028072) has the molecular formula C63H78N12S3 and a molecular weight of 1099.60 g/mol. Its IUPAC name is N'-[3-[4-(ethylamino)cyclohexyl]-1H-indol-5-yl]thiophene-2-carboximidamide.

Molecular Properties

Compound NameN'-[3-[4-(ethylamino)cyclohexyl]-1H-indol-5-yl]thiophene-2-carboximidamide
PubChem CID159028072
Molecular FormulaC63H78N12S3
Molecular Weight1099.60 g/mol
Exact Mass1098.56
IUPAC NameN'-[3-[4-(ethylamino)cyclohexyl]-1H-indol-5-yl]thiophene-2-carboximidamide
SMILESCCNC1CCC(c2c[nH]c3ccc(/N=C(\N)c4cccs4)cc23)CC1.CCNC1CCC(c2c[nH]c3ccc(/N=C(\N)c4cccs4)cc23)CC1.CCNC1CCC(c2c[nH]c3ccc(/N=C(\N)c4cccs4)cc23)CC1
InChIInChI=1S/3C21H26N4S/c3*1-2-23-15-7-5-14(6-8-15)18-13-24-19-10-9-16(12-17(18)19)25-21(22)20-4-3-11-26-20/h3*3-4,9-15,23-24H,2,5-8H2,1H3,(H2,22,25)
InChIKeyJUNKVWYQSAMCRV-UHFFFAOYSA-N
XLogP14.71
TPSA198.60 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001099.60
LogP ≤ 514.71
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[3-[4-(dimethylamino)cyclohexen-1-yl]-1H-indol-5-yl]thiophene-2-carboximidamide;N'-[3-[4-(dimethylamino)cyclohexyl]-1H-indol-5-yl]thiophene-2-carboximidamide;N'-[3-[4-(ethylamino)cyclohexyl]-1H-indol-5-yl]thiophene-2-carboximidamide;N'-[3-[4-(methylamino)cyclohexen-1-yl]-1H-indol-5-yl]thiophene-2-carboximidamide;N'-[3-[4-(methylamino)cyclohexyl]-1H-indol-5-yl]thiophene-2-carboximidamide
CID 162162229
N'-[3-[1-(thiophene-2-carbonyl)piperidin-4-yl]-1H-indol-5-yl]thiophene-2-carboximidamide
CID 15951336
N'-(3-propan-2-yl-1H-indol-5-yl)thiophene-2-carboximidamide
CID 89354304
N'-[3-(chloromethyl)-4-cyclopentylphenyl]thiophene-2-carboximidamide
CID 70141265
N'-[3-(1-aminoheptan-4-yl)-1H-indol-6-yl]thiophene-2-carboximidamide
CID 89329677
N'-[3-(1-piperidin-4-ylethenyl)-1H-indol-6-yl]thiophene-2-carboximidamide
CID 89329509
N'-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]thiophene-2-carboximidamide
CID 54405425
N'-[4-cyclopentyloxy-3-(methylaminomethyl)phenyl]thiophene-2-carboximidamide;dihydrochloride
CID 70131489
N'-(2-amino-2,3-dihydro-1H-inden-5-yl)thiophene-2-carboximidamide
CID 15871446
[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 113087464
N'-[3-(1-piperidin-4-ylethyl)-2,3-dihydro-1H-indol-6-yl]thiophene-2-carboximidamide
CID 89321382
N'-[3-(cyclohexen-1-yl)-2,3-dihydro-1H-indol-5-yl]thiophene-2-carboximidamide
CID 163470170

Frequently Asked Questions

What is the IUPAC name of N'-[3-[4-(ethylamino)cyclohexyl]-1H-indol-5-yl]thiophene-2-carboximidamide?
The IUPAC name of N'-[3-[4-(ethylamino)cyclohexyl]-1H-indol-5-yl]thiophene-2-carboximidamide (CID 159028072) is N'-[3-[4-(ethylamino)cyclohexyl]-1H-indol-5-yl]thiophene-2-carboximidamide.
What is the SMILES notation for N'-[3-[4-(ethylamino)cyclohexyl]-1H-indol-5-yl]thiophene-2-carboximidamide?
The canonical SMILES for N'-[3-[4-(ethylamino)cyclohexyl]-1H-indol-5-yl]thiophene-2-carboximidamide is CCNC1CCC(c2c[nH]c3ccc(/N=C(\N)c4cccs4)cc23)CC1.CCNC1CCC(c2c[nH]c3ccc(/N=C(\N)c4cccs4)cc23)CC1.CCNC1CCC(c2c[nH]c3ccc(/N=C(\N)c4cccs4)cc23)CC1.
What is the InChIKey of N'-[3-[4-(ethylamino)cyclohexyl]-1H-indol-5-yl]thiophene-2-carboximidamide?
The InChIKey is JUNKVWYQSAMCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/3C21H26N4S/c3*1-2-23-15-7-5-14(6-8-15)18-13-24-19-10-9-16(12-17(18)19)25-21(22)20-4-3-11-26-20/h3*3-4,9-15,23-24H,2,5-8H2,1H3,(H2,22,25).
What are the key properties of N'-[3-[4-(ethylamino)cyclohexyl]-1H-indol-5-yl]thiophene-2-carboximidamide?
N'-[3-[4-(ethylamino)cyclohexyl]-1H-indol-5-yl]thiophene-2-carboximidamide has a molecular weight of 1099.60 g/mol, XLogP of 14.71, 15 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[4-(ethylamino)cyclohexyl]-1H-indol-5-yl]thiophene-2-carboximidamide is sourced from PubChem (CID 159028072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).