N-[1-[1-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]azepan-4-yl]indol-5-yl]furan-2-carboxamide

C29H35N3O2 — CID 44528374

IUPACN-[1-[1-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]azepan-4-yl]indol-5-yl]furan-2-carboxamide
SMILESC=C(C)C1CC=C(CN2CCCC(n3ccc4cc(NC(=O)c5ccco5)ccc43)CC2)CC1
InChIInChI=1S/C29H35N3O2/c1-21(2)23-9-7-22(8-10-23)20-31-15-3-5-26(14-16-31)32-17-13-24-19-25(11-12-27(24)32)30-29(33)28-6-4-18-34-28/h4,6-7,11-13,17-19,23,26H,1,3,5,8-10,14-16,20H2,2H3,(H,30,33)
InChIKeyIEWPUJISSJCJAG-UHFFFAOYSA-N
MW457.62 g/mol
LogP6.82
Rot. Bonds6

About N-[1-[1-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]azepan-4-yl]indol-5-yl]furan-2-carboxamide

N-[1-[1-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]azepan-4-yl]indol-5-yl]furan-2-carboxamide (PubChem CID 44528374) has the molecular formula C29H35N3O2 and a molecular weight of 457.62 g/mol. Its IUPAC name is N-[1-[1-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]azepan-4-yl]indol-5-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[1-[1-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]azepan-4-yl]indol-5-yl]furan-2-carboxamide
PubChem CID44528374
Molecular FormulaC29H35N3O2
Molecular Weight457.62 g/mol
Exact Mass457.27
IUPAC NameN-[1-[1-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]azepan-4-yl]indol-5-yl]furan-2-carboxamide
SMILESC=C(C)C1CC=C(CN2CCCC(n3ccc4cc(NC(=O)c5ccco5)ccc43)CC2)CC1
InChIInChI=1S/C29H35N3O2/c1-21(2)23-9-7-22(8-10-23)20-31-15-3-5-26(14-16-31)32-17-13-24-19-25(11-12-27(24)32)30-29(33)28-6-4-18-34-28/h4,6-7,11-13,17-19,23,26H,1,3,5,8-10,14-16,20H2,2H3,(H,30,33)
InChIKeyIEWPUJISSJCJAG-UHFFFAOYSA-N
XLogP6.82
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.62
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]azepan-4-yl]indol-5-yl]furan-2-carboxamide?
The IUPAC name of N-[1-[1-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]azepan-4-yl]indol-5-yl]furan-2-carboxamide (CID 44528374) is N-[1-[1-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]azepan-4-yl]indol-5-yl]furan-2-carboxamide.
What is the SMILES notation for N-[1-[1-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]azepan-4-yl]indol-5-yl]furan-2-carboxamide?
The canonical SMILES for N-[1-[1-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]azepan-4-yl]indol-5-yl]furan-2-carboxamide is C=C(C)C1CC=C(CN2CCCC(n3ccc4cc(NC(=O)c5ccco5)ccc43)CC2)CC1.
What is the InChIKey of N-[1-[1-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]azepan-4-yl]indol-5-yl]furan-2-carboxamide?
The InChIKey is IEWPUJISSJCJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O2/c1-21(2)23-9-7-22(8-10-23)20-31-15-3-5-26(14-16-31)32-17-13-24-19-25(11-12-27(24)32)30-29(33)28-6-4-18-34-28/h4,6-7,11-13,17-19,23,26H,1,3,5,8-10,14-16,20H2,2H3,(H,30,33).
What are the key properties of N-[1-[1-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]azepan-4-yl]indol-5-yl]furan-2-carboxamide?
N-[1-[1-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]azepan-4-yl]indol-5-yl]furan-2-carboxamide has a molecular weight of 457.62 g/mol, XLogP of 6.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]azepan-4-yl]indol-5-yl]furan-2-carboxamide is sourced from PubChem (CID 44528374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).