N-[4-(3-ethyl-1H-indol-2-yl)phenyl]sulfanylcyclohexanamine

C22H26N2S — CID 143270309

IUPACN-[4-(3-ethyl-1H-indol-2-yl)phenyl]sulfanylcyclohexanamine
SMILESCCc1c(-c2ccc(SNC3CCCCC3)cc2)[nH]c2ccccc12
InChIInChI=1S/C22H26N2S/c1-2-19-20-10-6-7-11-21(20)23-22(19)16-12-14-18(15-13-16)25-24-17-8-4-3-5-9-17/h6-7,10-15,17,23-24H,2-5,8-9H2,1H3
InChIKeyZPBRZIVDVSSMJT-UHFFFAOYSA-N
MW350.53 g/mol
LogP6.33
Rot. Bonds5

About N-[4-(3-ethyl-1H-indol-2-yl)phenyl]sulfanylcyclohexanamine

N-[4-(3-ethyl-1H-indol-2-yl)phenyl]sulfanylcyclohexanamine (PubChem CID 143270309) has the molecular formula C22H26N2S and a molecular weight of 350.53 g/mol. Its IUPAC name is N-[4-(3-ethyl-1H-indol-2-yl)phenyl]sulfanylcyclohexanamine.

Molecular Properties

Compound NameN-[4-(3-ethyl-1H-indol-2-yl)phenyl]sulfanylcyclohexanamine
PubChem CID143270309
Molecular FormulaC22H26N2S
Molecular Weight350.53 g/mol
Exact Mass350.18
IUPAC NameN-[4-(3-ethyl-1H-indol-2-yl)phenyl]sulfanylcyclohexanamine
SMILESCCc1c(-c2ccc(SNC3CCCCC3)cc2)[nH]c2ccccc12
InChIInChI=1S/C22H26N2S/c1-2-19-20-10-6-7-11-21(20)23-22(19)16-12-14-18(15-13-16)25-24-17-8-4-3-5-9-17/h6-7,10-15,17,23-24H,2-5,8-9H2,1H3
InChIKeyZPBRZIVDVSSMJT-UHFFFAOYSA-N
XLogP6.33
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.53
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-ethyl-1H-indol-2-yl)phenyl]sulfanylcyclohexanamine?
The IUPAC name of N-[4-(3-ethyl-1H-indol-2-yl)phenyl]sulfanylcyclohexanamine (CID 143270309) is N-[4-(3-ethyl-1H-indol-2-yl)phenyl]sulfanylcyclohexanamine.
What is the SMILES notation for N-[4-(3-ethyl-1H-indol-2-yl)phenyl]sulfanylcyclohexanamine?
The canonical SMILES for N-[4-(3-ethyl-1H-indol-2-yl)phenyl]sulfanylcyclohexanamine is CCc1c(-c2ccc(SNC3CCCCC3)cc2)[nH]c2ccccc12.
What is the InChIKey of N-[4-(3-ethyl-1H-indol-2-yl)phenyl]sulfanylcyclohexanamine?
The InChIKey is ZPBRZIVDVSSMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2S/c1-2-19-20-10-6-7-11-21(20)23-22(19)16-12-14-18(15-13-16)25-24-17-8-4-3-5-9-17/h6-7,10-15,17,23-24H,2-5,8-9H2,1H3.
What are the key properties of N-[4-(3-ethyl-1H-indol-2-yl)phenyl]sulfanylcyclohexanamine?
N-[4-(3-ethyl-1H-indol-2-yl)phenyl]sulfanylcyclohexanamine has a molecular weight of 350.53 g/mol, XLogP of 6.33, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-ethyl-1H-indol-2-yl)phenyl]sulfanylcyclohexanamine is sourced from PubChem (CID 143270309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).