N-[(4-fluorophenyl)methyl]-2-methyl-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-amine

C21H23FN2 — CID 59014653

IUPACN-[(4-fluorophenyl)methyl]-2-methyl-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-amine
SMILESCc1ccc2[nH]c3c(c2c1)CCCCC3NCc1ccc(F)cc1
InChIInChI=1S/C21H23FN2/c1-14-6-11-19-18(12-14)17-4-2-3-5-20(21(17)24-19)23-13-15-7-9-16(22)10-8-15/h6-12,20,23-24H,2-5,13H2,1H3
InChIKeyNOQIDWWONLQCNL-UHFFFAOYSA-N
MW322.43 g/mol
LogP5.17
Rot. Bonds3

About N-[(4-fluorophenyl)methyl]-2-methyl-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-amine

N-[(4-fluorophenyl)methyl]-2-methyl-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-amine (PubChem CID 59014653) has the molecular formula C21H23FN2 and a molecular weight of 322.43 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-methyl-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-amine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-methyl-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-amine
PubChem CID59014653
Molecular FormulaC21H23FN2
Molecular Weight322.43 g/mol
Exact Mass322.18
IUPAC NameN-[(4-fluorophenyl)methyl]-2-methyl-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-amine
SMILESCc1ccc2[nH]c3c(c2c1)CCCCC3NCc1ccc(F)cc1
InChIInChI=1S/C21H23FN2/c1-14-6-11-19-18(12-14)17-4-2-3-5-20(21(17)24-19)23-13-15-7-9-16(22)10-8-15/h6-12,20,23-24H,2-5,13H2,1H3
InChIKeyNOQIDWWONLQCNL-UHFFFAOYSA-N
XLogP5.17
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.43
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-methyl-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-amine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-methyl-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-amine (CID 59014653) is N-[(4-fluorophenyl)methyl]-2-methyl-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-amine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-methyl-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-amine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-methyl-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-amine is Cc1ccc2[nH]c3c(c2c1)CCCCC3NCc1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-methyl-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-amine?
The InChIKey is NOQIDWWONLQCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2/c1-14-6-11-19-18(12-14)17-4-2-3-5-20(21(17)24-19)23-13-15-7-9-16(22)10-8-15/h6-12,20,23-24H,2-5,13H2,1H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-2-methyl-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-amine?
N-[(4-fluorophenyl)methyl]-2-methyl-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-amine has a molecular weight of 322.43 g/mol, XLogP of 5.17, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-methyl-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-6-amine is sourced from PubChem (CID 59014653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).