7-[(5-pyridin-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonyl)amino]heptanoic acid

C24H28N4O3 — CID 175156029

IUPAC7-[(5-pyridin-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonyl)amino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)N1CCc2c(c3ccccc3n2-c2ccccn2)C1
InChIInChI=1S/C24H28N4O3/c29-23(30)12-3-1-2-7-15-26-24(31)27-16-13-21-19(17-27)18-9-4-5-10-20(18)28(21)22-11-6-8-14-25-22/h4-6,8-11,14H,1-3,7,12-13,15-17H2,(H,26,31)(H,29,30)
InChIKeyHPSHANLRMNGRAH-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.13
Rot. Bonds8

About 7-[(5-pyridin-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonyl)amino]heptanoic acid

7-[(5-pyridin-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonyl)amino]heptanoic acid (PubChem CID 175156029) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 7-[(5-pyridin-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonyl)amino]heptanoic acid.

Molecular Properties

Compound Name7-[(5-pyridin-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonyl)amino]heptanoic acid
PubChem CID175156029
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name7-[(5-pyridin-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonyl)amino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)N1CCc2c(c3ccccc3n2-c2ccccn2)C1
InChIInChI=1S/C24H28N4O3/c29-23(30)12-3-1-2-7-15-26-24(31)27-16-13-21-19(17-27)18-9-4-5-10-20(18)28(21)22-11-6-8-14-25-22/h4-6,8-11,14H,1-3,7,12-13,15-17H2,(H,26,31)(H,29,30)
InChIKeyHPSHANLRMNGRAH-UHFFFAOYSA-N
XLogP4.13
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.13
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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Frequently Asked Questions

What is the IUPAC name of 7-[(5-pyridin-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonyl)amino]heptanoic acid?
The IUPAC name of 7-[(5-pyridin-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonyl)amino]heptanoic acid (CID 175156029) is 7-[(5-pyridin-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonyl)amino]heptanoic acid.
What is the SMILES notation for 7-[(5-pyridin-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonyl)amino]heptanoic acid?
The canonical SMILES for 7-[(5-pyridin-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonyl)amino]heptanoic acid is O=C(O)CCCCCCNC(=O)N1CCc2c(c3ccccc3n2-c2ccccn2)C1.
What is the InChIKey of 7-[(5-pyridin-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonyl)amino]heptanoic acid?
The InChIKey is HPSHANLRMNGRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c29-23(30)12-3-1-2-7-15-26-24(31)27-16-13-21-19(17-27)18-9-4-5-10-20(18)28(21)22-11-6-8-14-25-22/h4-6,8-11,14H,1-3,7,12-13,15-17H2,(H,26,31)(H,29,30).
What are the key properties of 7-[(5-pyridin-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonyl)amino]heptanoic acid?
7-[(5-pyridin-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonyl)amino]heptanoic acid has a molecular weight of 420.51 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-pyridin-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonyl)amino]heptanoic acid is sourced from PubChem (CID 175156029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).