1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,3-dihydroindol-5-amine

C17H18N2 — CID 66417575

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,3-dihydroindol-5-amine
SMILESNc1ccc2c(c1)CCN2CC1Cc2ccccc21
InChIInChI=1S/C17H18N2/c18-15-5-6-17-13(10-15)7-8-19(17)11-14-9-12-3-1-2-4-16(12)14/h1-6,10,14H,7-9,11,18H2
InChIKeyMOUXQLPQTXCBGP-UHFFFAOYSA-N
MW250.35 g/mol
LogP2.97
Rot. Bonds2

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,3-dihydroindol-5-amine

1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,3-dihydroindol-5-amine (PubChem CID 66417575) has the molecular formula C17H18N2 and a molecular weight of 250.35 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,3-dihydroindol-5-amine.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,3-dihydroindol-5-amine
PubChem CID66417575
Molecular FormulaC17H18N2
Molecular Weight250.35 g/mol
Exact Mass250.15
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,3-dihydroindol-5-amine
SMILESNc1ccc2c(c1)CCN2CC1Cc2ccccc21
InChIInChI=1S/C17H18N2/c18-15-5-6-17-13(10-15)7-8-19(17)11-14-9-12-3-1-2-4-16(12)14/h1-6,10,14H,7-9,11,18H2
InChIKeyMOUXQLPQTXCBGP-UHFFFAOYSA-N
XLogP2.97
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,3-dihydroindol-5-amine?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,3-dihydroindol-5-amine (CID 66417575) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,3-dihydroindol-5-amine.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,3-dihydroindol-5-amine?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,3-dihydroindol-5-amine is Nc1ccc2c(c1)CCN2CC1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,3-dihydroindol-5-amine?
The InChIKey is MOUXQLPQTXCBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2/c18-15-5-6-17-13(10-15)7-8-19(17)11-14-9-12-3-1-2-4-16(12)14/h1-6,10,14H,7-9,11,18H2.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,3-dihydroindol-5-amine?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,3-dihydroindol-5-amine has a molecular weight of 250.35 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,3-dihydroindol-5-amine is sourced from PubChem (CID 66417575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).