4-(4-hept-1-enyl-9H-pyrido[2,3-b]indol-6-yl)-N-[(4-methoxyphenyl)methyl]-4-oxobutanamide

C30H33N3O3 — CID 66766287

IUPAC4-(4-hept-1-enyl-9H-pyrido[2,3-b]indol-6-yl)-N-[(4-methoxyphenyl)methyl]-4-oxobutanamide
SMILESCCCCCC=Cc1ccnc2[nH]c3ccc(C(=O)CCC(=O)NCc4ccc(OC)cc4)cc3c12
InChIInChI=1S/C30H33N3O3/c1-3-4-5-6-7-8-22-17-18-31-30-29(22)25-19-23(11-14-26(25)33-30)27(34)15-16-28(35)32-20-21-9-12-24(36-2)13-10-21/h7-14,17-19H,3-6,15-16,20H2,1-2H3,(H,31,33)(H,32,35)
InChIKeyJTISZMCSGCXCFQ-UHFFFAOYSA-N
MW483.61 g/mol
LogP6.60
Rot. Bonds12

About 4-(4-hept-1-enyl-9H-pyrido[2,3-b]indol-6-yl)-N-[(4-methoxyphenyl)methyl]-4-oxobutanamide

4-(4-hept-1-enyl-9H-pyrido[2,3-b]indol-6-yl)-N-[(4-methoxyphenyl)methyl]-4-oxobutanamide (PubChem CID 66766287) has the molecular formula C30H33N3O3 and a molecular weight of 483.61 g/mol. Its IUPAC name is 4-(4-hept-1-enyl-9H-pyrido[2,3-b]indol-6-yl)-N-[(4-methoxyphenyl)methyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(4-hept-1-enyl-9H-pyrido[2,3-b]indol-6-yl)-N-[(4-methoxyphenyl)methyl]-4-oxobutanamide
PubChem CID66766287
Molecular FormulaC30H33N3O3
Molecular Weight483.61 g/mol
Exact Mass483.25
IUPAC Name4-(4-hept-1-enyl-9H-pyrido[2,3-b]indol-6-yl)-N-[(4-methoxyphenyl)methyl]-4-oxobutanamide
SMILESCCCCCC=Cc1ccnc2[nH]c3ccc(C(=O)CCC(=O)NCc4ccc(OC)cc4)cc3c12
InChIInChI=1S/C30H33N3O3/c1-3-4-5-6-7-8-22-17-18-31-30-29(22)25-19-23(11-14-26(25)33-30)27(34)15-16-28(35)32-20-21-9-12-24(36-2)13-10-21/h7-14,17-19H,3-6,15-16,20H2,1-2H3,(H,31,33)(H,32,35)
InChIKeyJTISZMCSGCXCFQ-UHFFFAOYSA-N
XLogP6.60
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(1-aminopentyl)-9H-pyrido[2,3-b]indol-6-yl]-N-[(4-methoxyphenyl)methyl]-4-oxobutanamide
CID 68763380
4-[(E)-hept-1-enyl]-6-(4-phenylphenyl)-9H-pyrido[2,3-b]indole
CID 68766438
N-[(4-methoxyphenyl)methyl]pentanamide
CID 2169969
4-[2-(4-aminopentyl)-9H-pyrido[2,3-b]indol-6-yl]-N-[(4-methoxyphenyl)methyl]-4-oxobutanamide
CID 68761863
N-[(3-methoxyphenyl)methyl]octadec-9-enamide
CID 86237122
4-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]-4-oxobutanamide
CID 20969140
N-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 26695901
N-[[2-(4-methoxyphenoxy)-4-pyridinyl]methyl]hexanamide
CID 87005868
1-[3-[(E)-hept-1-enyl]-9H-pyrido[2,3-b]indol-6-yl]-4-(4-methylpiperazin-1-yl)butane-1,4-dione
CID 68761040
5-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]-5-oxopentanamide
CID 110298184
6-(4-methoxyphenyl)-4-pentyl-9H-pyrido[2,3-b]indole
CID 68759369
2-(heptylamino)-N-[(4-methoxyphenyl)methyl]acetamide
CID 54814460

Frequently Asked Questions

What is the IUPAC name of 4-(4-hept-1-enyl-9H-pyrido[2,3-b]indol-6-yl)-N-[(4-methoxyphenyl)methyl]-4-oxobutanamide?
The IUPAC name of 4-(4-hept-1-enyl-9H-pyrido[2,3-b]indol-6-yl)-N-[(4-methoxyphenyl)methyl]-4-oxobutanamide (CID 66766287) is 4-(4-hept-1-enyl-9H-pyrido[2,3-b]indol-6-yl)-N-[(4-methoxyphenyl)methyl]-4-oxobutanamide.
What is the SMILES notation for 4-(4-hept-1-enyl-9H-pyrido[2,3-b]indol-6-yl)-N-[(4-methoxyphenyl)methyl]-4-oxobutanamide?
The canonical SMILES for 4-(4-hept-1-enyl-9H-pyrido[2,3-b]indol-6-yl)-N-[(4-methoxyphenyl)methyl]-4-oxobutanamide is CCCCCC=Cc1ccnc2[nH]c3ccc(C(=O)CCC(=O)NCc4ccc(OC)cc4)cc3c12.
What is the InChIKey of 4-(4-hept-1-enyl-9H-pyrido[2,3-b]indol-6-yl)-N-[(4-methoxyphenyl)methyl]-4-oxobutanamide?
The InChIKey is JTISZMCSGCXCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O3/c1-3-4-5-6-7-8-22-17-18-31-30-29(22)25-19-23(11-14-26(25)33-30)27(34)15-16-28(35)32-20-21-9-12-24(36-2)13-10-21/h7-14,17-19H,3-6,15-16,20H2,1-2H3,(H,31,33)(H,32,35).
What are the key properties of 4-(4-hept-1-enyl-9H-pyrido[2,3-b]indol-6-yl)-N-[(4-methoxyphenyl)methyl]-4-oxobutanamide?
4-(4-hept-1-enyl-9H-pyrido[2,3-b]indol-6-yl)-N-[(4-methoxyphenyl)methyl]-4-oxobutanamide has a molecular weight of 483.61 g/mol, XLogP of 6.60, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hept-1-enyl-9H-pyrido[2,3-b]indol-6-yl)-N-[(4-methoxyphenyl)methyl]-4-oxobutanamide is sourced from PubChem (CID 66766287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).