(2S)-2-[(1S)-1-cyclohexylprop-2-enyl]-5-methoxy-2,3-dihydro-1H-indole

C18H25NO — CID 135035325

IUPAC(2S)-2-[(1S)-1-cyclohexylprop-2-enyl]-5-methoxy-2,3-dihydro-1H-indole
SMILESC=C[C@@H](C1CCCCC1)[C@@H]1Cc2cc(OC)ccc2N1
InChIInChI=1S/C18H25NO/c1-3-16(13-7-5-4-6-8-13)18-12-14-11-15(20-2)9-10-17(14)19-18/h3,9-11,13,16,18-19H,1,4-8,12H2,2H3/t16-,18-/m0/s1
InChIKeyBGONXPIWHGSIKE-WMZOPIPTSA-N
MW271.40 g/mol
LogP4.41
Rot. Bonds4

About (2S)-2-[(1S)-1-cyclohexylprop-2-enyl]-5-methoxy-2,3-dihydro-1H-indole

(2S)-2-[(1S)-1-cyclohexylprop-2-enyl]-5-methoxy-2,3-dihydro-1H-indole (PubChem CID 135035325) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is (2S)-2-[(1S)-1-cyclohexylprop-2-enyl]-5-methoxy-2,3-dihydro-1H-indole.

Molecular Properties

Compound Name(2S)-2-[(1S)-1-cyclohexylprop-2-enyl]-5-methoxy-2,3-dihydro-1H-indole
PubChem CID135035325
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name(2S)-2-[(1S)-1-cyclohexylprop-2-enyl]-5-methoxy-2,3-dihydro-1H-indole
SMILESC=C[C@@H](C1CCCCC1)[C@@H]1Cc2cc(OC)ccc2N1
InChIInChI=1S/C18H25NO/c1-3-16(13-7-5-4-6-8-13)18-12-14-11-15(20-2)9-10-17(14)19-18/h3,9-11,13,16,18-19H,1,4-8,12H2,2H3/t16-,18-/m0/s1
InChIKeyBGONXPIWHGSIKE-WMZOPIPTSA-N
XLogP4.41
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-(1-phenylethyl)aniline
CID 3849761
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5-methoxy-2,3-dihydro-1H-indole
CID 10701974
[2-(1-Benzenesulfonyl-5-methoxy-2,3-dihydro-1H-indol-3-yl)-ethyl]-dimethyl-amine
CID 10269916
[2-(2,3-Dihydro-1H-indol-6-yl)-ethyl]-((R)-5-methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-amine
CID 10569887
[2-(2,3-Dihydro-1H-indol-5-yl)-ethyl]-((R)-5-methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-amine
CID 10712859
5-(3-piperidin-1-ylpropoxy)-2,3-dihydro-1H-indole
CID 11724369
n,n-Dimethyl 2-(5-methoxy-2,3-dihydro-1h-indol-3-yl)ethylamine
CID 11806221
2-(6-methoxy-2,3-dihydro-1H-indol-3-yl)-N,N-dimethylethanamine
CID 44359556
(4aS,5R,10bS)-9-butoxy-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 71655416
(4aS,5R,10bS)-5-cyclohexyl-9-(3-methylbutoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 71655418
(3aS,4R,9bS)-8-butoxy-4-cyclohexyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 71655614

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-1-cyclohexylprop-2-enyl]-5-methoxy-2,3-dihydro-1H-indole?
The IUPAC name of (2S)-2-[(1S)-1-cyclohexylprop-2-enyl]-5-methoxy-2,3-dihydro-1H-indole (CID 135035325) is (2S)-2-[(1S)-1-cyclohexylprop-2-enyl]-5-methoxy-2,3-dihydro-1H-indole.
What is the SMILES notation for (2S)-2-[(1S)-1-cyclohexylprop-2-enyl]-5-methoxy-2,3-dihydro-1H-indole?
The canonical SMILES for (2S)-2-[(1S)-1-cyclohexylprop-2-enyl]-5-methoxy-2,3-dihydro-1H-indole is C=C[C@@H](C1CCCCC1)[C@@H]1Cc2cc(OC)ccc2N1.
What is the InChIKey of (2S)-2-[(1S)-1-cyclohexylprop-2-enyl]-5-methoxy-2,3-dihydro-1H-indole?
The InChIKey is BGONXPIWHGSIKE-WMZOPIPTSA-N. The full InChI is InChI=1S/C18H25NO/c1-3-16(13-7-5-4-6-8-13)18-12-14-11-15(20-2)9-10-17(14)19-18/h3,9-11,13,16,18-19H,1,4-8,12H2,2H3/t16-,18-/m0/s1.
What are the key properties of (2S)-2-[(1S)-1-cyclohexylprop-2-enyl]-5-methoxy-2,3-dihydro-1H-indole?
(2S)-2-[(1S)-1-cyclohexylprop-2-enyl]-5-methoxy-2,3-dihydro-1H-indole has a molecular weight of 271.40 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-1-cyclohexylprop-2-enyl]-5-methoxy-2,3-dihydro-1H-indole is sourced from PubChem (CID 135035325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).