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

C28H32N4O3 — CID 68763380

IUPAC4-[3-(1-aminopentyl)-9H-pyrido[2,3-b]indol-6-yl]-N-[(4-methoxyphenyl)methyl]-4-oxobutanamide
SMILESCCCCC(N)c1cnc2[nH]c3ccc(C(=O)CCC(=O)NCc4ccc(OC)cc4)cc3c2c1
InChIInChI=1S/C28H32N4O3/c1-3-4-5-24(29)20-15-23-22-14-19(8-11-25(22)32-28(23)31-17-20)26(33)12-13-27(34)30-16-18-6-9-21(35-2)10-7-18/h6-11,14-15,17,24H,3-5,12-13,16,29H2,1-2H3,(H,30,34)(H,31,32)
InChIKeyQEPIQDWPRDYDHS-UHFFFAOYSA-N
MW472.59 g/mol
LogP5.19
Rot. Bonds11

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

4-[3-(1-aminopentyl)-9H-pyrido[2,3-b]indol-6-yl]-N-[(4-methoxyphenyl)methyl]-4-oxobutanamide (PubChem CID 68763380) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is 4-[3-(1-aminopentyl)-9H-pyrido[2,3-b]indol-6-yl]-N-[(4-methoxyphenyl)methyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-[3-(1-aminopentyl)-9H-pyrido[2,3-b]indol-6-yl]-N-[(4-methoxyphenyl)methyl]-4-oxobutanamide
PubChem CID68763380
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC Name4-[3-(1-aminopentyl)-9H-pyrido[2,3-b]indol-6-yl]-N-[(4-methoxyphenyl)methyl]-4-oxobutanamide
SMILESCCCCC(N)c1cnc2[nH]c3ccc(C(=O)CCC(=O)NCc4ccc(OC)cc4)cc3c2c1
InChIInChI=1S/C28H32N4O3/c1-3-4-5-24(29)20-15-23-22-14-19(8-11-25(22)32-28(23)31-17-20)26(33)12-13-27(34)30-16-18-6-9-21(35-2)10-7-18/h6-11,14-15,17,24H,3-5,12-13,16,29H2,1-2H3,(H,30,34)(H,31,32)
InChIKeyQEPIQDWPRDYDHS-UHFFFAOYSA-N
XLogP5.19
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-aminopentyl)-9H-pyrido[2,3-b]indol-6-yl]-N-[(4-methoxyphenyl)methyl]-4-oxobutanamide?
The IUPAC name of 4-[3-(1-aminopentyl)-9H-pyrido[2,3-b]indol-6-yl]-N-[(4-methoxyphenyl)methyl]-4-oxobutanamide (CID 68763380) is 4-[3-(1-aminopentyl)-9H-pyrido[2,3-b]indol-6-yl]-N-[(4-methoxyphenyl)methyl]-4-oxobutanamide.
What is the SMILES notation for 4-[3-(1-aminopentyl)-9H-pyrido[2,3-b]indol-6-yl]-N-[(4-methoxyphenyl)methyl]-4-oxobutanamide?
The canonical SMILES for 4-[3-(1-aminopentyl)-9H-pyrido[2,3-b]indol-6-yl]-N-[(4-methoxyphenyl)methyl]-4-oxobutanamide is CCCCC(N)c1cnc2[nH]c3ccc(C(=O)CCC(=O)NCc4ccc(OC)cc4)cc3c2c1.
What is the InChIKey of 4-[3-(1-aminopentyl)-9H-pyrido[2,3-b]indol-6-yl]-N-[(4-methoxyphenyl)methyl]-4-oxobutanamide?
The InChIKey is QEPIQDWPRDYDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3/c1-3-4-5-24(29)20-15-23-22-14-19(8-11-25(22)32-28(23)31-17-20)26(33)12-13-27(34)30-16-18-6-9-21(35-2)10-7-18/h6-11,14-15,17,24H,3-5,12-13,16,29H2,1-2H3,(H,30,34)(H,31,32).
What are the key properties of 4-[3-(1-aminopentyl)-9H-pyrido[2,3-b]indol-6-yl]-N-[(4-methoxyphenyl)methyl]-4-oxobutanamide?
4-[3-(1-aminopentyl)-9H-pyrido[2,3-b]indol-6-yl]-N-[(4-methoxyphenyl)methyl]-4-oxobutanamide has a molecular weight of 472.59 g/mol, XLogP of 5.19, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-aminopentyl)-9H-pyrido[2,3-b]indol-6-yl]-N-[(4-methoxyphenyl)methyl]-4-oxobutanamide is sourced from PubChem (CID 68763380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).