(2S)-5-methoxy-2-[(2R)-1-phenylbut-3-en-2-yl]-2,3-dihydro-1H-indole

C19H21NO — CID 135035419

IUPAC(2S)-5-methoxy-2-[(2R)-1-phenylbut-3-en-2-yl]-2,3-dihydro-1H-indole
SMILESC=C[C@@H](Cc1ccccc1)[C@@H]1Cc2cc(OC)ccc2N1
InChIInChI=1S/C19H21NO/c1-3-15(11-14-7-5-4-6-8-14)19-13-16-12-17(21-2)9-10-18(16)20-19/h3-10,12,15,19-20H,1,11,13H2,2H3/t15-,19-/m0/s1
InChIKeyHARVVXBNRZCTEL-KXBFYZLASA-N
MW279.38 g/mol
LogP4.08
Rot. Bonds5

About (2S)-5-methoxy-2-[(2R)-1-phenylbut-3-en-2-yl]-2,3-dihydro-1H-indole

(2S)-5-methoxy-2-[(2R)-1-phenylbut-3-en-2-yl]-2,3-dihydro-1H-indole (PubChem CID 135035419) has the molecular formula C19H21NO and a molecular weight of 279.38 g/mol. Its IUPAC name is (2S)-5-methoxy-2-[(2R)-1-phenylbut-3-en-2-yl]-2,3-dihydro-1H-indole.

Molecular Properties

Compound Name(2S)-5-methoxy-2-[(2R)-1-phenylbut-3-en-2-yl]-2,3-dihydro-1H-indole
PubChem CID135035419
Molecular FormulaC19H21NO
Molecular Weight279.38 g/mol
Exact Mass279.16
IUPAC Name(2S)-5-methoxy-2-[(2R)-1-phenylbut-3-en-2-yl]-2,3-dihydro-1H-indole
SMILESC=C[C@@H](Cc1ccccc1)[C@@H]1Cc2cc(OC)ccc2N1
InChIInChI=1S/C19H21NO/c1-3-15(11-14-7-5-4-6-8-14)19-13-16-12-17(21-2)9-10-18(16)20-19/h3-10,12,15,19-20H,1,11,13H2,2H3/t15-,19-/m0/s1
InChIKeyHARVVXBNRZCTEL-KXBFYZLASA-N
XLogP4.08
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 54.08
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-2-methyl-N-phenylaniline
CID 162461
N-Benzyl-4-methoxyaniline
CID 519413
4-methoxy-N-(1-phenylethyl)aniline
CID 3849761
Quinoline, 1,2,3,4-tetrahydro-6-methoxy-
CID 67113
5-methoxy-2,3-dihydro-1H-indole
CID 10701974
N-(4-methoxyphenyl)-1-indolinecarboxamide
CID 894713
[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

Frequently Asked Questions

What is the IUPAC name of (2S)-5-methoxy-2-[(2R)-1-phenylbut-3-en-2-yl]-2,3-dihydro-1H-indole?
The IUPAC name of (2S)-5-methoxy-2-[(2R)-1-phenylbut-3-en-2-yl]-2,3-dihydro-1H-indole (CID 135035419) is (2S)-5-methoxy-2-[(2R)-1-phenylbut-3-en-2-yl]-2,3-dihydro-1H-indole.
What is the SMILES notation for (2S)-5-methoxy-2-[(2R)-1-phenylbut-3-en-2-yl]-2,3-dihydro-1H-indole?
The canonical SMILES for (2S)-5-methoxy-2-[(2R)-1-phenylbut-3-en-2-yl]-2,3-dihydro-1H-indole is C=C[C@@H](Cc1ccccc1)[C@@H]1Cc2cc(OC)ccc2N1.
What is the InChIKey of (2S)-5-methoxy-2-[(2R)-1-phenylbut-3-en-2-yl]-2,3-dihydro-1H-indole?
The InChIKey is HARVVXBNRZCTEL-KXBFYZLASA-N. The full InChI is InChI=1S/C19H21NO/c1-3-15(11-14-7-5-4-6-8-14)19-13-16-12-17(21-2)9-10-18(16)20-19/h3-10,12,15,19-20H,1,11,13H2,2H3/t15-,19-/m0/s1.
What are the key properties of (2S)-5-methoxy-2-[(2R)-1-phenylbut-3-en-2-yl]-2,3-dihydro-1H-indole?
(2S)-5-methoxy-2-[(2R)-1-phenylbut-3-en-2-yl]-2,3-dihydro-1H-indole has a molecular weight of 279.38 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-methoxy-2-[(2R)-1-phenylbut-3-en-2-yl]-2,3-dihydro-1H-indole is sourced from PubChem (CID 135035419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).