(E)-3-(3,8-dimethyl-9H-pyrido[2,3-b]indol-6-yl)prop-2-enoic acid

C16H14N2O2 — CID 68851045

IUPAC(E)-3-(3,8-dimethyl-9H-pyrido[2,3-b]indol-6-yl)prop-2-enoic acid
SMILESCc1cnc2[nH]c3c(C)cc(/C=C/C(=O)O)cc3c2c1
InChIInChI=1S/C16H14N2O2/c1-9-5-13-12-7-11(3-4-14(19)20)6-10(2)15(12)18-16(13)17-8-9/h3-8H,1-2H3,(H,17,18)(H,19,20)/b4-3+
InChIKeyNRTDKMPBKQZBKH-ONEGZZNKSA-N
MW266.30 g/mol
LogP3.43
Rot. Bonds2

About (E)-3-(3,8-dimethyl-9H-pyrido[2,3-b]indol-6-yl)prop-2-enoic acid

(E)-3-(3,8-dimethyl-9H-pyrido[2,3-b]indol-6-yl)prop-2-enoic acid (PubChem CID 68851045) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is (E)-3-(3,8-dimethyl-9H-pyrido[2,3-b]indol-6-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3,8-dimethyl-9H-pyrido[2,3-b]indol-6-yl)prop-2-enoic acid
PubChem CID68851045
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name(E)-3-(3,8-dimethyl-9H-pyrido[2,3-b]indol-6-yl)prop-2-enoic acid
SMILESCc1cnc2[nH]c3c(C)cc(/C=C/C(=O)O)cc3c2c1
InChIInChI=1S/C16H14N2O2/c1-9-5-13-12-7-11(3-4-14(19)20)6-10(2)15(12)18-16(13)17-8-9/h3-8H,1-2H3,(H,17,18)(H,19,20)/b4-3+
InChIKeyNRTDKMPBKQZBKH-ONEGZZNKSA-N
XLogP3.43
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,8-dimethyl-9H-pyrido[2,3-b]indol-6-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3,8-dimethyl-9H-pyrido[2,3-b]indol-6-yl)prop-2-enoic acid (CID 68851045) is (E)-3-(3,8-dimethyl-9H-pyrido[2,3-b]indol-6-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3,8-dimethyl-9H-pyrido[2,3-b]indol-6-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3,8-dimethyl-9H-pyrido[2,3-b]indol-6-yl)prop-2-enoic acid is Cc1cnc2[nH]c3c(C)cc(/C=C/C(=O)O)cc3c2c1.
What is the InChIKey of (E)-3-(3,8-dimethyl-9H-pyrido[2,3-b]indol-6-yl)prop-2-enoic acid?
The InChIKey is NRTDKMPBKQZBKH-ONEGZZNKSA-N. The full InChI is InChI=1S/C16H14N2O2/c1-9-5-13-12-7-11(3-4-14(19)20)6-10(2)15(12)18-16(13)17-8-9/h3-8H,1-2H3,(H,17,18)(H,19,20)/b4-3+.
What are the key properties of (E)-3-(3,8-dimethyl-9H-pyrido[2,3-b]indol-6-yl)prop-2-enoic acid?
(E)-3-(3,8-dimethyl-9H-pyrido[2,3-b]indol-6-yl)prop-2-enoic acid has a molecular weight of 266.30 g/mol, XLogP of 3.43, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,8-dimethyl-9H-pyrido[2,3-b]indol-6-yl)prop-2-enoic acid is sourced from PubChem (CID 68851045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).