benzotriazol-1-yl 3-methyl-1-(oxan-2-ylmethyl)indole-6-carboxylate

C22H22N4O3 — CID 22663329

IUPACbenzotriazol-1-yl 3-methyl-1-(oxan-2-ylmethyl)indole-6-carboxylate
SMILESCc1cn(CC2CCCCO2)c2cc(C(=O)On3nnc4ccccc43)ccc12
InChIInChI=1S/C22H22N4O3/c1-15-13-25(14-17-6-4-5-11-28-17)21-12-16(9-10-18(15)21)22(27)29-26-20-8-3-2-7-19(20)23-24-26/h2-3,7-10,12-13,17H,4-6,11,14H2,1H3
InChIKeyKTPIIAJNZJDZEE-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.53
Rot. Bonds4

About benzotriazol-1-yl 3-methyl-1-(oxan-2-ylmethyl)indole-6-carboxylate

benzotriazol-1-yl 3-methyl-1-(oxan-2-ylmethyl)indole-6-carboxylate (PubChem CID 22663329) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is benzotriazol-1-yl 3-methyl-1-(oxan-2-ylmethyl)indole-6-carboxylate.

Molecular Properties

Compound Namebenzotriazol-1-yl 3-methyl-1-(oxan-2-ylmethyl)indole-6-carboxylate
PubChem CID22663329
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Namebenzotriazol-1-yl 3-methyl-1-(oxan-2-ylmethyl)indole-6-carboxylate
SMILESCc1cn(CC2CCCCO2)c2cc(C(=O)On3nnc4ccccc43)ccc12
InChIInChI=1S/C22H22N4O3/c1-15-13-25(14-17-6-4-5-11-28-17)21-12-16(9-10-18(15)21)22(27)29-26-20-8-3-2-7-19(20)23-24-26/h2-3,7-10,12-13,17H,4-6,11,14H2,1H3
InChIKeyKTPIIAJNZJDZEE-UHFFFAOYSA-N
XLogP3.53
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 3-methyl-1-(oxan-2-ylmethyl)indole-6-carboxylate?
The IUPAC name of benzotriazol-1-yl 3-methyl-1-(oxan-2-ylmethyl)indole-6-carboxylate (CID 22663329) is benzotriazol-1-yl 3-methyl-1-(oxan-2-ylmethyl)indole-6-carboxylate.
What is the SMILES notation for benzotriazol-1-yl 3-methyl-1-(oxan-2-ylmethyl)indole-6-carboxylate?
The canonical SMILES for benzotriazol-1-yl 3-methyl-1-(oxan-2-ylmethyl)indole-6-carboxylate is Cc1cn(CC2CCCCO2)c2cc(C(=O)On3nnc4ccccc43)ccc12.
What is the InChIKey of benzotriazol-1-yl 3-methyl-1-(oxan-2-ylmethyl)indole-6-carboxylate?
The InChIKey is KTPIIAJNZJDZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-15-13-25(14-17-6-4-5-11-28-17)21-12-16(9-10-18(15)21)22(27)29-26-20-8-3-2-7-19(20)23-24-26/h2-3,7-10,12-13,17H,4-6,11,14H2,1H3.
What are the key properties of benzotriazol-1-yl 3-methyl-1-(oxan-2-ylmethyl)indole-6-carboxylate?
benzotriazol-1-yl 3-methyl-1-(oxan-2-ylmethyl)indole-6-carboxylate has a molecular weight of 390.44 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 3-methyl-1-(oxan-2-ylmethyl)indole-6-carboxylate is sourced from PubChem (CID 22663329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).