3,9-dimethyl-6-[(E)-2-phenyl-2-pyridin-4-ylethenyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole

C27H27N3 — CID 59368460

IUPAC3,9-dimethyl-6-[(E)-2-phenyl-2-pyridin-4-ylethenyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole
SMILESCc1ccc2c(c1)c1c(n2/C=C(\c2ccccc2)c2ccncc2)CCN(C)CC1
InChIInChI=1S/C27H27N3/c1-20-8-9-26-24(18-20)23-12-16-29(2)17-13-27(23)30(26)19-25(21-6-4-3-5-7-21)22-10-14-28-15-11-22/h3-11,14-15,18-19H,12-13,16-17H2,1-2H3/b25-19+
InChIKeyBMAMTQABIORMKS-NCELDCMTSA-N
MW393.53 g/mol
LogP5.42
Rot. Bonds3

About 3,9-dimethyl-6-[(E)-2-phenyl-2-pyridin-4-ylethenyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole

3,9-dimethyl-6-[(E)-2-phenyl-2-pyridin-4-ylethenyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole (PubChem CID 59368460) has the molecular formula C27H27N3 and a molecular weight of 393.53 g/mol. Its IUPAC name is 3,9-dimethyl-6-[(E)-2-phenyl-2-pyridin-4-ylethenyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole.

Molecular Properties

Compound Name3,9-dimethyl-6-[(E)-2-phenyl-2-pyridin-4-ylethenyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole
PubChem CID59368460
Molecular FormulaC27H27N3
Molecular Weight393.53 g/mol
Exact Mass393.22
IUPAC Name3,9-dimethyl-6-[(E)-2-phenyl-2-pyridin-4-ylethenyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole
SMILESCc1ccc2c(c1)c1c(n2/C=C(\c2ccccc2)c2ccncc2)CCN(C)CC1
InChIInChI=1S/C27H27N3/c1-20-8-9-26-24(18-20)23-12-16-29(2)17-13-27(23)30(26)19-25(21-6-4-3-5-7-21)22-10-14-28-15-11-22/h3-11,14-15,18-19H,12-13,16-17H2,1-2H3/b25-19+
InChIKeyBMAMTQABIORMKS-NCELDCMTSA-N
XLogP5.42
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,9-dimethyl-6-[(E)-2-phenyl-2-pyridin-4-ylethenyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole?
The IUPAC name of 3,9-dimethyl-6-[(E)-2-phenyl-2-pyridin-4-ylethenyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole (CID 59368460) is 3,9-dimethyl-6-[(E)-2-phenyl-2-pyridin-4-ylethenyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole.
What is the SMILES notation for 3,9-dimethyl-6-[(E)-2-phenyl-2-pyridin-4-ylethenyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole?
The canonical SMILES for 3,9-dimethyl-6-[(E)-2-phenyl-2-pyridin-4-ylethenyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole is Cc1ccc2c(c1)c1c(n2/C=C(\c2ccccc2)c2ccncc2)CCN(C)CC1.
What is the InChIKey of 3,9-dimethyl-6-[(E)-2-phenyl-2-pyridin-4-ylethenyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole?
The InChIKey is BMAMTQABIORMKS-NCELDCMTSA-N. The full InChI is InChI=1S/C27H27N3/c1-20-8-9-26-24(18-20)23-12-16-29(2)17-13-27(23)30(26)19-25(21-6-4-3-5-7-21)22-10-14-28-15-11-22/h3-11,14-15,18-19H,12-13,16-17H2,1-2H3/b25-19+.
What are the key properties of 3,9-dimethyl-6-[(E)-2-phenyl-2-pyridin-4-ylethenyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole?
3,9-dimethyl-6-[(E)-2-phenyl-2-pyridin-4-ylethenyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole has a molecular weight of 393.53 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dimethyl-6-[(E)-2-phenyl-2-pyridin-4-ylethenyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole is sourced from PubChem (CID 59368460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).