7-(1-cyanopropan-2-yloxy)pyrido[1,2-a]indole-10-carboxylic acid

C17H14N2O3 — CID 123477729

IUPAC7-(1-cyanopropan-2-yloxy)pyrido[1,2-a]indole-10-carboxylic acid
SMILESCC(CC#N)Oc1ccc2c(C(=O)O)c3ccccc3n2c1
InChIInChI=1S/C17H14N2O3/c1-11(8-9-18)22-12-6-7-15-16(17(20)21)13-4-2-3-5-14(13)19(15)10-12/h2-7,10-11H,8H2,1H3,(H,20,21)
InChIKeyVLKVWMWXUWXBDZ-UHFFFAOYSA-N
MW294.31 g/mol
LogP3.47
Rot. Bonds4

About 7-(1-cyanopropan-2-yloxy)pyrido[1,2-a]indole-10-carboxylic acid

7-(1-cyanopropan-2-yloxy)pyrido[1,2-a]indole-10-carboxylic acid (PubChem CID 123477729) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 7-(1-cyanopropan-2-yloxy)pyrido[1,2-a]indole-10-carboxylic acid.

Molecular Properties

Compound Name7-(1-cyanopropan-2-yloxy)pyrido[1,2-a]indole-10-carboxylic acid
PubChem CID123477729
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name7-(1-cyanopropan-2-yloxy)pyrido[1,2-a]indole-10-carboxylic acid
SMILESCC(CC#N)Oc1ccc2c(C(=O)O)c3ccccc3n2c1
InChIInChI=1S/C17H14N2O3/c1-11(8-9-18)22-12-6-7-15-16(17(20)21)13-4-2-3-5-14(13)19(15)10-12/h2-7,10-11H,8H2,1H3,(H,20,21)
InChIKeyVLKVWMWXUWXBDZ-UHFFFAOYSA-N
XLogP3.47
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 7-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate
CID 66666595
methyl 7-(4-amino-4-oxobutan-2-yl)oxypyrido[1,2-a]indole-10-carboxylate
CID 66667086
propyl 7-(4-oxopentan-2-yloxy)pyrido[1,2-a]indole-10-carboxylate
CID 66666986
2-methylprop-2-enyl 7-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate
CID 66667174
propyl 7-(5,5,5-trifluoro-4-oxopentan-2-yl)oxypyrido[1,2-a]indole-10-carboxylate
CID 66667848
oct-3-yn-2-yl 7-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate
CID 66667757
(4-methylphenyl)methyl 7-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate
CID 66666801
N-benzyl-7-methoxypyrido[1,2-a]indole-10-carboxamide
CID 66667583
methyl 7-phenylmethoxypyrido[1,2-a]indole-10-carboxylate
CID 66667117
4-(1-cyanopropan-2-yloxy)benzamide
CID 114995162
ethyl 7-[1-(dimethylamino)-4-hydroxybutan-2-yl]oxypyrido[1,2-a]indole-10-carboxylate
CID 66666885
4-[(10-ethoxycarbonylpyrido[1,2-a]indol-7-yl)oxymethyl]benzoic acid
CID 69058213

Frequently Asked Questions

What is the IUPAC name of 7-(1-cyanopropan-2-yloxy)pyrido[1,2-a]indole-10-carboxylic acid?
The IUPAC name of 7-(1-cyanopropan-2-yloxy)pyrido[1,2-a]indole-10-carboxylic acid (CID 123477729) is 7-(1-cyanopropan-2-yloxy)pyrido[1,2-a]indole-10-carboxylic acid.
What is the SMILES notation for 7-(1-cyanopropan-2-yloxy)pyrido[1,2-a]indole-10-carboxylic acid?
The canonical SMILES for 7-(1-cyanopropan-2-yloxy)pyrido[1,2-a]indole-10-carboxylic acid is CC(CC#N)Oc1ccc2c(C(=O)O)c3ccccc3n2c1.
What is the InChIKey of 7-(1-cyanopropan-2-yloxy)pyrido[1,2-a]indole-10-carboxylic acid?
The InChIKey is VLKVWMWXUWXBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-11(8-9-18)22-12-6-7-15-16(17(20)21)13-4-2-3-5-14(13)19(15)10-12/h2-7,10-11H,8H2,1H3,(H,20,21).
What are the key properties of 7-(1-cyanopropan-2-yloxy)pyrido[1,2-a]indole-10-carboxylic acid?
7-(1-cyanopropan-2-yloxy)pyrido[1,2-a]indole-10-carboxylic acid has a molecular weight of 294.31 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-cyanopropan-2-yloxy)pyrido[1,2-a]indole-10-carboxylic acid is sourced from PubChem (CID 123477729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).