ethane;4-[(4-ethylcyclohexyl)methyl]-1H-indole-5-carbonitrile;molecular hydrogen;prop-1-ene;dihydrate

C23H42N2O2 — CID 144930366

IUPACethane;4-[(4-ethylcyclohexyl)methyl]-1H-indole-5-carbonitrile;molecular hydrogen;prop-1-ene;dihydrate
SMILESC=CC.CC.CCC1CCC(Cc2c(C#N)ccc3[nH]ccc23)CC1.O.O.[H][H].[H][H]
InChIInChI=1S/C18H22N2.C3H6.C2H6.2H2O.2H2/c1-2-13-3-5-14(6-4-13)11-17-15(12-19)7-8-18-16(17)9-10-20-18;1-3-2;1-2;;;;/h7-10,13-14,20H,2-6,11H2,1H3;3H,1H2,2H3;1-2H3;2*1H2;2*1H
InChIKeyBWPFOBTYZZGKPA-UHFFFAOYSA-N
MW378.60 g/mol
LogP5.86
Rot. Bonds3

About ethane;4-[(4-ethylcyclohexyl)methyl]-1H-indole-5-carbonitrile;molecular hydrogen;prop-1-ene;dihydrate

ethane;4-[(4-ethylcyclohexyl)methyl]-1H-indole-5-carbonitrile;molecular hydrogen;prop-1-ene;dihydrate (PubChem CID 144930366) has the molecular formula C23H42N2O2 and a molecular weight of 378.60 g/mol. Its IUPAC name is ethane;4-[(4-ethylcyclohexyl)methyl]-1H-indole-5-carbonitrile;molecular hydrogen;prop-1-ene;dihydrate.

Molecular Properties

Compound Nameethane;4-[(4-ethylcyclohexyl)methyl]-1H-indole-5-carbonitrile;molecular hydrogen;prop-1-ene;dihydrate
PubChem CID144930366
Molecular FormulaC23H42N2O2
Molecular Weight378.60 g/mol
Exact Mass378.32
IUPAC Nameethane;4-[(4-ethylcyclohexyl)methyl]-1H-indole-5-carbonitrile;molecular hydrogen;prop-1-ene;dihydrate
SMILESC=CC.CC.CCC1CCC(Cc2c(C#N)ccc3[nH]ccc23)CC1.O.O.[H][H].[H][H]
InChIInChI=1S/C18H22N2.C3H6.C2H6.2H2O.2H2/c1-2-13-3-5-14(6-4-13)11-17-15(12-19)7-8-18-16(17)9-10-20-18;1-3-2;1-2;;;;/h7-10,13-14,20H,2-6,11H2,1H3;3H,1H2,2H3;1-2H3;2*1H2;2*1H
InChIKeyBWPFOBTYZZGKPA-UHFFFAOYSA-N
XLogP5.86
TPSA102.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.60
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 150795225
5-methyl-4-prop-2-enyl-1H-indole
CID 67962265
ethylcyclopropane;2-(trifluoromethyl)benzonitrile
CID 157032231
2-(4-ethylcyclohexyl)benzonitrile
CID 56626260
4-[(4-ethylcyclohexyl)methoxy]-2,3-difluorobenzonitrile
CID 23052033
ethylcyclopentane;prop-1-ene
CID 142059151
1-[4-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclohexyl]-N-methylmethanesulfonamide
CID 118387042
ethane;ethylcyclopropane
CID 91380076
4-ethyl-1-(1H-indol-5-yl)cyclohexan-1-ol
CID 81445074
1-[(4-ethenylcyclohexyl)methyl]-4-[[4-[(4-ethylcyclohexyl)methyl]phenyl]methyl]benzene
CID 59498814
N,N-dipropyl-6,7,8,9-tetrahydro-3H-benzo[e]indol-7-amine
CID 13342884
4-[1-(4-ethylcyclohexyl)but-3-enyl]benzonitrile
CID 19767197

Frequently Asked Questions

What is the IUPAC name of ethane;4-[(4-ethylcyclohexyl)methyl]-1H-indole-5-carbonitrile;molecular hydrogen;prop-1-ene;dihydrate?
The IUPAC name of ethane;4-[(4-ethylcyclohexyl)methyl]-1H-indole-5-carbonitrile;molecular hydrogen;prop-1-ene;dihydrate (CID 144930366) is ethane;4-[(4-ethylcyclohexyl)methyl]-1H-indole-5-carbonitrile;molecular hydrogen;prop-1-ene;dihydrate.
What is the SMILES notation for ethane;4-[(4-ethylcyclohexyl)methyl]-1H-indole-5-carbonitrile;molecular hydrogen;prop-1-ene;dihydrate?
The canonical SMILES for ethane;4-[(4-ethylcyclohexyl)methyl]-1H-indole-5-carbonitrile;molecular hydrogen;prop-1-ene;dihydrate is C=CC.CC.CCC1CCC(Cc2c(C#N)ccc3[nH]ccc23)CC1.O.O.[H][H].[H][H].
What is the InChIKey of ethane;4-[(4-ethylcyclohexyl)methyl]-1H-indole-5-carbonitrile;molecular hydrogen;prop-1-ene;dihydrate?
The InChIKey is BWPFOBTYZZGKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2.C3H6.C2H6.2H2O.2H2/c1-2-13-3-5-14(6-4-13)11-17-15(12-19)7-8-18-16(17)9-10-20-18;1-3-2;1-2;;;;/h7-10,13-14,20H,2-6,11H2,1H3;3H,1H2,2H3;1-2H3;2*1H2;2*1H.
What are the key properties of ethane;4-[(4-ethylcyclohexyl)methyl]-1H-indole-5-carbonitrile;molecular hydrogen;prop-1-ene;dihydrate?
ethane;4-[(4-ethylcyclohexyl)methyl]-1H-indole-5-carbonitrile;molecular hydrogen;prop-1-ene;dihydrate has a molecular weight of 378.60 g/mol, XLogP of 5.86, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[(4-ethylcyclohexyl)methyl]-1H-indole-5-carbonitrile;molecular hydrogen;prop-1-ene;dihydrate is sourced from PubChem (CID 144930366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).