(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(oxolan-3-yl)methanone

C16H17ClN2O2 — CID 70749177

IUPAC(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(oxolan-3-yl)methanone
SMILESO=C(C1CCOC1)N1CCc2[nH]c3ccc(Cl)cc3c2C1
InChIInChI=1S/C16H17ClN2O2/c17-11-1-2-14-12(7-11)13-8-19(5-3-15(13)18-14)16(20)10-4-6-21-9-10/h1-2,7,10,18H,3-6,8-9H2
InChIKeyLFYQKQDZZBYIJN-UHFFFAOYSA-N
MW304.78 g/mol
LogP2.74
Rot. Bonds1

About (8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(oxolan-3-yl)methanone

(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(oxolan-3-yl)methanone (PubChem CID 70749177) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is (8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(oxolan-3-yl)methanone.

Molecular Properties

Compound Name(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(oxolan-3-yl)methanone
PubChem CID70749177
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Name(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(oxolan-3-yl)methanone
SMILESO=C(C1CCOC1)N1CCc2[nH]c3ccc(Cl)cc3c2C1
InChIInChI=1S/C16H17ClN2O2/c17-11-1-2-14-12(7-11)13-8-19(5-3-15(13)18-14)16(20)10-4-6-21-9-10/h1-2,7,10,18H,3-6,8-9H2
InChIKeyLFYQKQDZZBYIJN-UHFFFAOYSA-N
XLogP2.74
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[(2R)-oxolan-2-yl]methanone
CID 29134715
(4S)-4-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1-cyclopropylpyrrolidin-2-one
CID 94664365
4-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1-cyclopropylpyrrolidin-2-one
CID 70720374
(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-oxolan-3-yl]methanone
CID 175915760
methyl 8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 113089288
cyclopropyl-(8-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 113089389
9-chloro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylic acid
CID 90294086
(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-cyclohexylmethanone;(1-cyanocyclopropyl)carbamic acid
CID 71205639
(4R)-4-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1-(2-methoxyethyl)pyrrolidin-2-one
CID 94664366
1-(9-chloro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indol-2-yl)ethanone
CID 67357282
(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 166299369
(4-chloro-3-piperidin-1-ylsulfonylphenyl)-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 55931181

Frequently Asked Questions

What is the IUPAC name of (8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(oxolan-3-yl)methanone?
The IUPAC name of (8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(oxolan-3-yl)methanone (CID 70749177) is (8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(oxolan-3-yl)methanone.
What is the SMILES notation for (8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(oxolan-3-yl)methanone?
The canonical SMILES for (8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(oxolan-3-yl)methanone is O=C(C1CCOC1)N1CCc2[nH]c3ccc(Cl)cc3c2C1.
What is the InChIKey of (8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(oxolan-3-yl)methanone?
The InChIKey is LFYQKQDZZBYIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c17-11-1-2-14-12(7-11)13-8-19(5-3-15(13)18-14)16(20)10-4-6-21-9-10/h1-2,7,10,18H,3-6,8-9H2.
What are the key properties of (8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(oxolan-3-yl)methanone?
(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(oxolan-3-yl)methanone has a molecular weight of 304.78 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(oxolan-3-yl)methanone is sourced from PubChem (CID 70749177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).