butan-2-yl 9H-pyrido[3,4-b]indole-3-carboxylate

C16H16N2O2 — CID 14151061

IUPACbutan-2-yl 9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCC(C)OC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIInChI=1S/C16H16N2O2/c1-3-10(2)20-16(19)14-8-12-11-6-4-5-7-13(11)18-15(12)9-17-14/h4-10,18H,3H2,1-2H3
InChIKeyHRNSOLSYHZMSCD-UHFFFAOYSA-N
MW268.32 g/mol
LogP3.67
Rot. Bonds3

About butan-2-yl 9H-pyrido[3,4-b]indole-3-carboxylate

butan-2-yl 9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 14151061) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is butan-2-yl 9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namebutan-2-yl 9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID14151061
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Namebutan-2-yl 9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCC(C)OC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIInChI=1S/C16H16N2O2/c1-3-10(2)20-16(19)14-8-12-11-6-4-5-7-13(11)18-15(12)9-17-14/h4-10,18H,3H2,1-2H3
InChIKeyHRNSOLSYHZMSCD-UHFFFAOYSA-N
XLogP3.67
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl Beta-Carboline-3-Carboxylate
CID 105078
Methyl 9H-pyrido(3,4-b)indole-3-carboxylate
CID 107704
Abecarnil
CID 65914
Ethyl 4-(methoxymethyl)-6-(phenylmethoxy)-9H-pyrido(3,4-b)indole-3-carboxylate
CID 121926
Propyl beta-carboline-3-carboxylate
CID 123662
Ethyl 4-methyl-5-(1-methylethoxy)-9H-pyrido(3,4-b)indole-3-carboxylate
CID 115210
9H-Pyrido(3,4-b)indole-3-carboxylic acid
CID 173262
SB 203186
CID 3272300
Harman-3-Carboxylic Acid
CID 5406157
Methyl 1-methyl-9H-pyrido(3,4-b)indole-3-carboxylate
CID 5291723
9H-Pyrido(3,4-b)indole-3-carboxylic acid, 1-acetyl-
CID 5488588
1,1-Dimethylethyl 9H-pyrido(3,4-b)indole-3-carboxylate
CID 124514

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of butan-2-yl 9H-pyrido[3,4-b]indole-3-carboxylate (CID 14151061) is butan-2-yl 9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for butan-2-yl 9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for butan-2-yl 9H-pyrido[3,4-b]indole-3-carboxylate is CCC(C)OC(=O)c1cc2c(cn1)[nH]c1ccccc12.
What is the InChIKey of butan-2-yl 9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is HRNSOLSYHZMSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-3-10(2)20-16(19)14-8-12-11-6-4-5-7-13(11)18-15(12)9-17-14/h4-10,18H,3H2,1-2H3.
What are the key properties of butan-2-yl 9H-pyrido[3,4-b]indole-3-carboxylate?
butan-2-yl 9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 268.32 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 14151061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).