2-[9-(cyclopentylmethyl)-5-formamido-4-hydroxypyrido[3,4-b]indol-6-yl]acetic acid

C20H21N3O4 — CID 90720662

IUPAC2-[9-(cyclopentylmethyl)-5-formamido-4-hydroxypyrido[3,4-b]indol-6-yl]acetic acid
SMILESO=CNc1c(CC(=O)O)ccc2c1c1c(O)cncc1n2CC1CCCC1
InChIInChI=1S/C20H21N3O4/c24-11-22-20-13(7-17(26)27)5-6-14-19(20)18-15(8-21-9-16(18)25)23(14)10-12-3-1-2-4-12/h5-6,8-9,11-12,25H,1-4,7,10H2,(H,22,24)(H,26,27)
InChIKeyWKMPJIBQNDFFQX-UHFFFAOYSA-N
MW367.41 g/mol
LogP3.28
Rot. Bonds6

About 2-[9-(cyclopentylmethyl)-5-formamido-4-hydroxypyrido[3,4-b]indol-6-yl]acetic acid

2-[9-(cyclopentylmethyl)-5-formamido-4-hydroxypyrido[3,4-b]indol-6-yl]acetic acid (PubChem CID 90720662) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 2-[9-(cyclopentylmethyl)-5-formamido-4-hydroxypyrido[3,4-b]indol-6-yl]acetic acid.

Molecular Properties

Compound Name2-[9-(cyclopentylmethyl)-5-formamido-4-hydroxypyrido[3,4-b]indol-6-yl]acetic acid
PubChem CID90720662
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name2-[9-(cyclopentylmethyl)-5-formamido-4-hydroxypyrido[3,4-b]indol-6-yl]acetic acid
SMILESO=CNc1c(CC(=O)O)ccc2c1c1c(O)cncc1n2CC1CCCC1
InChIInChI=1S/C20H21N3O4/c24-11-22-20-13(7-17(26)27)5-6-14-19(20)18-15(8-21-9-16(18)25)23(14)10-12-3-1-2-4-12/h5-6,8-9,11-12,25H,1-4,7,10H2,(H,22,24)(H,26,27)
InChIKeyWKMPJIBQNDFFQX-UHFFFAOYSA-N
XLogP3.28
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[9-(cyclopentylmethyl)-5-formamido-4-hydroxypyrido[3,4-b]indol-6-yl]acetic acid?
The IUPAC name of 2-[9-(cyclopentylmethyl)-5-formamido-4-hydroxypyrido[3,4-b]indol-6-yl]acetic acid (CID 90720662) is 2-[9-(cyclopentylmethyl)-5-formamido-4-hydroxypyrido[3,4-b]indol-6-yl]acetic acid.
What is the SMILES notation for 2-[9-(cyclopentylmethyl)-5-formamido-4-hydroxypyrido[3,4-b]indol-6-yl]acetic acid?
The canonical SMILES for 2-[9-(cyclopentylmethyl)-5-formamido-4-hydroxypyrido[3,4-b]indol-6-yl]acetic acid is O=CNc1c(CC(=O)O)ccc2c1c1c(O)cncc1n2CC1CCCC1.
What is the InChIKey of 2-[9-(cyclopentylmethyl)-5-formamido-4-hydroxypyrido[3,4-b]indol-6-yl]acetic acid?
The InChIKey is WKMPJIBQNDFFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c24-11-22-20-13(7-17(26)27)5-6-14-19(20)18-15(8-21-9-16(18)25)23(14)10-12-3-1-2-4-12/h5-6,8-9,11-12,25H,1-4,7,10H2,(H,22,24)(H,26,27).
What are the key properties of 2-[9-(cyclopentylmethyl)-5-formamido-4-hydroxypyrido[3,4-b]indol-6-yl]acetic acid?
2-[9-(cyclopentylmethyl)-5-formamido-4-hydroxypyrido[3,4-b]indol-6-yl]acetic acid has a molecular weight of 367.41 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(cyclopentylmethyl)-5-formamido-4-hydroxypyrido[3,4-b]indol-6-yl]acetic acid is sourced from PubChem (CID 90720662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).