benzyl 7-(hydroxymethyl)-2-methyl-3,7,8,9-tetrahydropyrano[3,2-e]indole-1-carboxylate

C21H21NO4 — CID 23393888

IUPACbenzyl 7-(hydroxymethyl)-2-methyl-3,7,8,9-tetrahydropyrano[3,2-e]indole-1-carboxylate
SMILESCc1[nH]c2ccc3c(c2c1C(=O)OCc1ccccc1)CCC(CO)O3
InChIInChI=1S/C21H21NO4/c1-13-19(21(24)25-12-14-5-3-2-4-6-14)20-16-8-7-15(11-23)26-18(16)10-9-17(20)22-13/h2-6,9-10,15,22-23H,7-8,11-12H2,1H3
InChIKeyMHNUAFQVLDIVQI-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.52
Rot. Bonds4

About benzyl 7-(hydroxymethyl)-2-methyl-3,7,8,9-tetrahydropyrano[3,2-e]indole-1-carboxylate

benzyl 7-(hydroxymethyl)-2-methyl-3,7,8,9-tetrahydropyrano[3,2-e]indole-1-carboxylate (PubChem CID 23393888) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is benzyl 7-(hydroxymethyl)-2-methyl-3,7,8,9-tetrahydropyrano[3,2-e]indole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 7-(hydroxymethyl)-2-methyl-3,7,8,9-tetrahydropyrano[3,2-e]indole-1-carboxylate
PubChem CID23393888
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Namebenzyl 7-(hydroxymethyl)-2-methyl-3,7,8,9-tetrahydropyrano[3,2-e]indole-1-carboxylate
SMILESCc1[nH]c2ccc3c(c2c1C(=O)OCc1ccccc1)CCC(CO)O3
InChIInChI=1S/C21H21NO4/c1-13-19(21(24)25-12-14-5-3-2-4-6-14)20-16-8-7-15(11-23)26-18(16)10-9-17(20)22-13/h2-6,9-10,15,22-23H,7-8,11-12H2,1H3
InChIKeyMHNUAFQVLDIVQI-UHFFFAOYSA-N
XLogP3.52
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 7-(hydroxymethyl)-2-methyl-3,7,8,9-tetrahydropyrano[3,2-e]indole-1-carboxylate?
The IUPAC name of benzyl 7-(hydroxymethyl)-2-methyl-3,7,8,9-tetrahydropyrano[3,2-e]indole-1-carboxylate (CID 23393888) is benzyl 7-(hydroxymethyl)-2-methyl-3,7,8,9-tetrahydropyrano[3,2-e]indole-1-carboxylate.
What is the SMILES notation for benzyl 7-(hydroxymethyl)-2-methyl-3,7,8,9-tetrahydropyrano[3,2-e]indole-1-carboxylate?
The canonical SMILES for benzyl 7-(hydroxymethyl)-2-methyl-3,7,8,9-tetrahydropyrano[3,2-e]indole-1-carboxylate is Cc1[nH]c2ccc3c(c2c1C(=O)OCc1ccccc1)CCC(CO)O3.
What is the InChIKey of benzyl 7-(hydroxymethyl)-2-methyl-3,7,8,9-tetrahydropyrano[3,2-e]indole-1-carboxylate?
The InChIKey is MHNUAFQVLDIVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-13-19(21(24)25-12-14-5-3-2-4-6-14)20-16-8-7-15(11-23)26-18(16)10-9-17(20)22-13/h2-6,9-10,15,22-23H,7-8,11-12H2,1H3.
What are the key properties of benzyl 7-(hydroxymethyl)-2-methyl-3,7,8,9-tetrahydropyrano[3,2-e]indole-1-carboxylate?
benzyl 7-(hydroxymethyl)-2-methyl-3,7,8,9-tetrahydropyrano[3,2-e]indole-1-carboxylate has a molecular weight of 351.40 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-(hydroxymethyl)-2-methyl-3,7,8,9-tetrahydropyrano[3,2-e]indole-1-carboxylate is sourced from PubChem (CID 23393888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).