1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1,2-oxazol-5-ylmethylamino)ethanone

C21H25ClN4O2 — CID 71558668

IUPAC1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1,2-oxazol-5-ylmethylamino)ethanone
SMILESCC(C)CC1c2[nH]c3ccc(Cl)cc3c2CCN1C(=O)CNCc1ccno1
InChIInChI=1S/C21H25ClN4O2/c1-13(2)9-19-21-16(17-10-14(22)3-4-18(17)25-21)6-8-26(19)20(27)12-23-11-15-5-7-24-28-15/h3-5,7,10,13,19,23,25H,6,8-9,11-12H2,1-2H3
InChIKeyFNUOSJOFGHNKJA-UHFFFAOYSA-N
MW400.91 g/mol
LogP4.07
Rot. Bonds6

About 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1,2-oxazol-5-ylmethylamino)ethanone

1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1,2-oxazol-5-ylmethylamino)ethanone (PubChem CID 71558668) has the molecular formula C21H25ClN4O2 and a molecular weight of 400.91 g/mol. Its IUPAC name is 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1,2-oxazol-5-ylmethylamino)ethanone.

Molecular Properties

Compound Name1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1,2-oxazol-5-ylmethylamino)ethanone
PubChem CID71558668
Molecular FormulaC21H25ClN4O2
Molecular Weight400.91 g/mol
Exact Mass400.17
IUPAC Name1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1,2-oxazol-5-ylmethylamino)ethanone
SMILESCC(C)CC1c2[nH]c3ccc(Cl)cc3c2CCN1C(=O)CNCc1ccno1
InChIInChI=1S/C21H25ClN4O2/c1-13(2)9-19-21-16(17-10-14(22)3-4-18(17)25-21)6-8-26(19)20(27)12-23-11-15-5-7-24-28-15/h3-5,7,10,13,19,23,25H,6,8-9,11-12H2,1-2H3
InChIKeyFNUOSJOFGHNKJA-UHFFFAOYSA-N
XLogP4.07
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(3-fluoroazetidin-1-yl)ethanone
CID 71558823
1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(4,4-difluoropiperidin-1-yl)ethanone
CID 71557229
1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(4-fluoropiperidin-1-yl)propan-1-one
CID 78111107
[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone
CID 71556925
tert-butyl N-[2-[7-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]carbamate
CID 126738700
1-[(1S)-6-bromo-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(cyclopropylamino)ethanone
CID 71558670
3-methyl-N-[2-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]butanamide
CID 145281630
2,2-dimethyl-N-[2-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]propanamide
CID 126738699
ethyl 2-[[(1S)-6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]acetate
CID 92706550
1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 59597068
ethyl 2-[[(1R)-6-chloro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]acetate
CID 92706557
(4-chlorophenyl) 6-chloro-1-[4-(2-methylpropyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 90841577

Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1,2-oxazol-5-ylmethylamino)ethanone?
The IUPAC name of 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1,2-oxazol-5-ylmethylamino)ethanone (CID 71558668) is 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1,2-oxazol-5-ylmethylamino)ethanone.
What is the SMILES notation for 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1,2-oxazol-5-ylmethylamino)ethanone?
The canonical SMILES for 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1,2-oxazol-5-ylmethylamino)ethanone is CC(C)CC1c2[nH]c3ccc(Cl)cc3c2CCN1C(=O)CNCc1ccno1.
What is the InChIKey of 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1,2-oxazol-5-ylmethylamino)ethanone?
The InChIKey is FNUOSJOFGHNKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O2/c1-13(2)9-19-21-16(17-10-14(22)3-4-18(17)25-21)6-8-26(19)20(27)12-23-11-15-5-7-24-28-15/h3-5,7,10,13,19,23,25H,6,8-9,11-12H2,1-2H3.
What are the key properties of 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1,2-oxazol-5-ylmethylamino)ethanone?
1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1,2-oxazol-5-ylmethylamino)ethanone has a molecular weight of 400.91 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1,2-oxazol-5-ylmethylamino)ethanone is sourced from PubChem (CID 71558668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).