(10-carbamoyl-1-methoxypyrido[1,2-a]indol-3-yl) cyclopropanesulfonate

C17H16N2O5S — CID 87097342

IUPAC(10-carbamoyl-1-methoxypyrido[1,2-a]indol-3-yl) cyclopropanesulfonate
SMILESCOc1cc(OS(=O)(=O)C2CC2)cc2c1c(C(N)=O)c1ccccn12
InChIInChI=1S/C17H16N2O5S/c1-23-14-9-10(24-25(21,22)11-5-6-11)8-13-15(14)16(17(18)20)12-4-2-3-7-19(12)13/h2-4,7-9,11H,5-6H2,1H3,(H2,18,20)
InChIKeyBQHHSHCGFVWEAM-UHFFFAOYSA-N
MW360.39 g/mol
LogP2.07
Rot. Bonds5

About (10-carbamoyl-1-methoxypyrido[1,2-a]indol-3-yl) cyclopropanesulfonate

(10-carbamoyl-1-methoxypyrido[1,2-a]indol-3-yl) cyclopropanesulfonate (PubChem CID 87097342) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is (10-carbamoyl-1-methoxypyrido[1,2-a]indol-3-yl) cyclopropanesulfonate.

Molecular Properties

Compound Name(10-carbamoyl-1-methoxypyrido[1,2-a]indol-3-yl) cyclopropanesulfonate
PubChem CID87097342
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC Name(10-carbamoyl-1-methoxypyrido[1,2-a]indol-3-yl) cyclopropanesulfonate
SMILESCOc1cc(OS(=O)(=O)C2CC2)cc2c1c(C(N)=O)c1ccccn12
InChIInChI=1S/C17H16N2O5S/c1-23-14-9-10(24-25(21,22)11-5-6-11)8-13-15(14)16(17(18)20)12-4-2-3-7-19(12)13/h2-4,7-9,11H,5-6H2,1H3,(H2,18,20)
InChIKeyBQHHSHCGFVWEAM-UHFFFAOYSA-N
XLogP2.07
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-methoxypyrido[1,2-a]indole-10-carboxamide
CID 56645534
7-cyclopropylsulfonyloxy-9-methoxypyrido[1,2-a]indole-10-carboxylic acid
CID 87097230
dimethyl 2-(1,3-dimethoxypyrido[1,2-a]indol-10-yl)propanedioate
CID 57342285
[10-carbamoyl-1-[(4-ethoxyphenyl)methoxy]pyrido[1,2-a]indol-3-yl] N,N-dimethylcarbamate
CID 66667347
(10-carbamoylpyrido[1,2-a]indol-3-yl) N,N-dimethylcarbamate
CID 56645538
2-amino-3-(4-methoxybenzoyl)indolizine-1-carboxamide
CID 177255832
methyl 3-(dimethylcarbamoyloxy)-1-hydroxypyrido[1,2-a]indole-10-carboxylate
CID 66668012
2-(9-benzyl-5,7-dimethoxy-1,2,3,4-tetrahydrocarbazol-4-yl)acetamide
CID 139893616
1-[2-(6-ethoxy-3-pyridinyl)ethoxy]pyrido[1,2-a]indole-10-carboxamide
CID 173006260
[4-(benzenesulfonyl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 90589371
ethyl 3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]indolizine-1-carboxylate
CID 127043507
sodium 2-[(9-benzyl-5-carbamoyl-2-methoxy-5,6,7,8-tetrahydrocarbazol-4-yl)oxy]acetate
CID 23676539

Frequently Asked Questions

What is the IUPAC name of (10-carbamoyl-1-methoxypyrido[1,2-a]indol-3-yl) cyclopropanesulfonate?
The IUPAC name of (10-carbamoyl-1-methoxypyrido[1,2-a]indol-3-yl) cyclopropanesulfonate (CID 87097342) is (10-carbamoyl-1-methoxypyrido[1,2-a]indol-3-yl) cyclopropanesulfonate.
What is the SMILES notation for (10-carbamoyl-1-methoxypyrido[1,2-a]indol-3-yl) cyclopropanesulfonate?
The canonical SMILES for (10-carbamoyl-1-methoxypyrido[1,2-a]indol-3-yl) cyclopropanesulfonate is COc1cc(OS(=O)(=O)C2CC2)cc2c1c(C(N)=O)c1ccccn12.
What is the InChIKey of (10-carbamoyl-1-methoxypyrido[1,2-a]indol-3-yl) cyclopropanesulfonate?
The InChIKey is BQHHSHCGFVWEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S/c1-23-14-9-10(24-25(21,22)11-5-6-11)8-13-15(14)16(17(18)20)12-4-2-3-7-19(12)13/h2-4,7-9,11H,5-6H2,1H3,(H2,18,20).
What are the key properties of (10-carbamoyl-1-methoxypyrido[1,2-a]indol-3-yl) cyclopropanesulfonate?
(10-carbamoyl-1-methoxypyrido[1,2-a]indol-3-yl) cyclopropanesulfonate has a molecular weight of 360.39 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10-carbamoyl-1-methoxypyrido[1,2-a]indol-3-yl) cyclopropanesulfonate is sourced from PubChem (CID 87097342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).