3-(cyclobutadienyl)-N-(1H-indol-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide

C24H23N3O — CID 67161003

IUPAC3-(cyclobutadienyl)-N-(1H-indol-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
SMILESO=C(NCc1cc2ccccc2[nH]1)c1ccc2c(c1)CCN(C1=CC=C1)CC2
InChIInChI=1S/C24H23N3O/c28-24(25-16-21-15-19-4-1-2-7-23(19)26-21)20-9-8-17-10-12-27(22-5-3-6-22)13-11-18(17)14-20/h1-9,14-15,26H,10-13,16H2,(H,25,28)
InChIKeyWAXOHGOWSRVPKQ-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.95
Rot. Bonds4

About 3-(cyclobutadienyl)-N-(1H-indol-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide

3-(cyclobutadienyl)-N-(1H-indol-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide (PubChem CID 67161003) has the molecular formula C24H23N3O and a molecular weight of 369.47 g/mol. Its IUPAC name is 3-(cyclobutadienyl)-N-(1H-indol-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide.

Molecular Properties

Compound Name3-(cyclobutadienyl)-N-(1H-indol-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
PubChem CID67161003
Molecular FormulaC24H23N3O
Molecular Weight369.47 g/mol
Exact Mass369.18
IUPAC Name3-(cyclobutadienyl)-N-(1H-indol-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
SMILESO=C(NCc1cc2ccccc2[nH]1)c1ccc2c(c1)CCN(C1=CC=C1)CC2
InChIInChI=1S/C24H23N3O/c28-24(25-16-21-15-19-4-1-2-7-23(19)26-21)20-9-8-17-10-12-27(22-5-3-6-22)13-11-18(17)14-20/h1-9,14-15,26H,10-13,16H2,(H,25,28)
InChIKeyWAXOHGOWSRVPKQ-UHFFFAOYSA-N
XLogP3.95
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclobutadienyl)-N-(1H-indol-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide?
The IUPAC name of 3-(cyclobutadienyl)-N-(1H-indol-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide (CID 67161003) is 3-(cyclobutadienyl)-N-(1H-indol-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide.
What is the SMILES notation for 3-(cyclobutadienyl)-N-(1H-indol-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide?
The canonical SMILES for 3-(cyclobutadienyl)-N-(1H-indol-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide is O=C(NCc1cc2ccccc2[nH]1)c1ccc2c(c1)CCN(C1=CC=C1)CC2.
What is the InChIKey of 3-(cyclobutadienyl)-N-(1H-indol-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide?
The InChIKey is WAXOHGOWSRVPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O/c28-24(25-16-21-15-19-4-1-2-7-23(19)26-21)20-9-8-17-10-12-27(22-5-3-6-22)13-11-18(17)14-20/h1-9,14-15,26H,10-13,16H2,(H,25,28).
What are the key properties of 3-(cyclobutadienyl)-N-(1H-indol-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide?
3-(cyclobutadienyl)-N-(1H-indol-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide has a molecular weight of 369.47 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclobutadienyl)-N-(1H-indol-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide is sourced from PubChem (CID 67161003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).