1-(2,4,10-trioxatricyclo[3.3.1.13,7]decan-3-ylmethyl)-9H-pyrido[3,4-b]indole

C19H18N2O3 — CID 10914249

IUPAC1-(2,4,10-trioxatricyclo[3.3.1.13,7]decan-3-ylmethyl)-9H-pyrido[3,4-b]indole
SMILESc1ccc2c(c1)[nH]c1c(CC34OC5CC(CC(C5)O3)O4)nccc12
InChIInChI=1S/C19H18N2O3/c1-2-4-16-14(3-1)15-5-6-20-17(18(15)21-16)10-19-22-11-7-12(23-19)9-13(8-11)24-19/h1-6,11-13,21H,7-10H2
InChIKeyTVLRKCLXWDRETC-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.28
Rot. Bonds2

About 1-(2,4,10-trioxatricyclo[3.3.1.13,7]decan-3-ylmethyl)-9H-pyrido[3,4-b]indole

1-(2,4,10-trioxatricyclo[3.3.1.13,7]decan-3-ylmethyl)-9H-pyrido[3,4-b]indole (PubChem CID 10914249) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 1-(2,4,10-trioxatricyclo[3.3.1.13,7]decan-3-ylmethyl)-9H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(2,4,10-trioxatricyclo[3.3.1.13,7]decan-3-ylmethyl)-9H-pyrido[3,4-b]indole
PubChem CID10914249
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name1-(2,4,10-trioxatricyclo[3.3.1.13,7]decan-3-ylmethyl)-9H-pyrido[3,4-b]indole
SMILESc1ccc2c(c1)[nH]c1c(CC34OC5CC(CC(C5)O3)O4)nccc12
InChIInChI=1S/C19H18N2O3/c1-2-4-16-14(3-1)15-5-6-20-17(18(15)21-16)10-19-22-11-7-12(23-19)9-13(8-11)24-19/h1-6,11-13,21H,7-10H2
InChIKeyTVLRKCLXWDRETC-UHFFFAOYSA-N
XLogP3.28
TPSA56.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2,4,10-trioxatricyclo[3.3.1.13,7]decan-3-ylmethyl)-9H-pyrido[3,4-b]indole with MolForge

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Related Compounds

1-propyl-9H-pyrido[3,4-b]indole
CID 15381905
1-[(2,3,4,5,6-pentafluorophenyl)methyl]-9H-pyrido[3,4-b]indole
CID 175324734
2-[(2S,5R)-5-methyl-5-(9H-pyrido[3,4-b]indol-1-ylmethyl)oxolan-2-yl]propan-2-yl acetate
CID 23243272
1-(3-methylbut-2-enyl)-9H-pyrido[3,4-b]indole
CID 163409626
1-(2-piperidin-1-ylethyl)-9H-pyrido[3,4-b]indole
CID 86173275
(2R,3S,4R,6S)-2-methyl-6-[2-(9H-pyrido[3,4-b]indol-1-yl)ethoxy]oxane-3,4-diol
CID 101164488
(2S)-2-hydroxy-3-(9H-pyrido[3,4-b]indol-1-yl)propanoic acid
CID 163185799
1-(2-propan-2-yloxyethyl)-9H-pyrido[3,4-b]indole
CID 151654527
1-[(3-chlorophenyl)methyl]-9H-pyrido[3,4-b]indole
CID 175008340
N-[(Z)-3-(9H-pyrido[3,4-b]indol-1-yl)prop-1-enyl]ethanimine
CID 163547256
1-(trideuteriomethyl)-9H-pyrido[3,4-b]indole
CID 46781679
1-pyrimidin-5-yl-9H-pyrido[3,4-b]indole
CID 175790323

Frequently Asked Questions

What is the IUPAC name of 1-(2,4,10-trioxatricyclo[3.3.1.13,7]decan-3-ylmethyl)-9H-pyrido[3,4-b]indole?
The IUPAC name of 1-(2,4,10-trioxatricyclo[3.3.1.13,7]decan-3-ylmethyl)-9H-pyrido[3,4-b]indole (CID 10914249) is 1-(2,4,10-trioxatricyclo[3.3.1.13,7]decan-3-ylmethyl)-9H-pyrido[3,4-b]indole.
What is the SMILES notation for 1-(2,4,10-trioxatricyclo[3.3.1.13,7]decan-3-ylmethyl)-9H-pyrido[3,4-b]indole?
The canonical SMILES for 1-(2,4,10-trioxatricyclo[3.3.1.13,7]decan-3-ylmethyl)-9H-pyrido[3,4-b]indole is c1ccc2c(c1)[nH]c1c(CC34OC5CC(CC(C5)O3)O4)nccc12.
What is the InChIKey of 1-(2,4,10-trioxatricyclo[3.3.1.13,7]decan-3-ylmethyl)-9H-pyrido[3,4-b]indole?
The InChIKey is TVLRKCLXWDRETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-2-4-16-14(3-1)15-5-6-20-17(18(15)21-16)10-19-22-11-7-12(23-19)9-13(8-11)24-19/h1-6,11-13,21H,7-10H2.
What are the key properties of 1-(2,4,10-trioxatricyclo[3.3.1.13,7]decan-3-ylmethyl)-9H-pyrido[3,4-b]indole?
1-(2,4,10-trioxatricyclo[3.3.1.13,7]decan-3-ylmethyl)-9H-pyrido[3,4-b]indole has a molecular weight of 322.36 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,10-trioxatricyclo[3.3.1.13,7]decan-3-ylmethyl)-9H-pyrido[3,4-b]indole is sourced from PubChem (CID 10914249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).