tert-butyl N-[2-[7-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]carbamate

C22H30ClN3O3 — CID 126738700

IUPACtert-butyl N-[2-[7-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]carbamate
SMILESCC(C)CC1c2[nH]c3cc(Cl)ccc3c2CCN1C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C22H30ClN3O3/c1-13(2)10-18-20-16(15-7-6-14(23)11-17(15)25-20)8-9-26(18)19(27)12-24-21(28)29-22(3,4)5/h6-7,11,13,18,25H,8-10,12H2,1-5H3,(H,24,28)
InChIKeyDHJOWSUQSIZYED-UHFFFAOYSA-N
MW419.95 g/mol
LogP4.82
Rot. Bonds4

About tert-butyl N-[2-[7-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[7-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]carbamate (PubChem CID 126738700) has the molecular formula C22H30ClN3O3 and a molecular weight of 419.95 g/mol. Its IUPAC name is tert-butyl N-[2-[7-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[7-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]carbamate
PubChem CID126738700
Molecular FormulaC22H30ClN3O3
Molecular Weight419.95 g/mol
Exact Mass419.20
IUPAC Nametert-butyl N-[2-[7-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]carbamate
SMILESCC(C)CC1c2[nH]c3cc(Cl)ccc3c2CCN1C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C22H30ClN3O3/c1-13(2)10-18-20-16(15-7-6-14(23)11-17(15)25-20)8-9-26(18)19(27)12-24-21(28)29-22(3,4)5/h6-7,11,13,18,25H,8-10,12H2,1-5H3,(H,24,28)
InChIKeyDHJOWSUQSIZYED-UHFFFAOYSA-N
XLogP4.82
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.95
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[7-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-dimethyl-N-[2-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]propanamide
CID 126738699
3-methyl-N-[2-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]butanamide
CID 145281630
tert-butyl N-cyclohexylcarbamate;1-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 142446377
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
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
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
tert-butyl N-[2-[1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]carbamate
CID 145281640
1-[(1S)-6-bromo-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(cyclopropylamino)ethanone
CID 71558670
tert-butyl 2-[14-chloro-2-(2-methylpropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-5-yl]acetate;ethane
CID 172568240
tert-butyl N-[3-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]carbamate
CID 59597095
[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-[[4-(7-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]carbamate
CID 142446374

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[7-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]carbamate?
The IUPAC name of 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) is tert-butyl N-[2-[7-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[7-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[7-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]carbamate is CC(C)CC1c2[nH]c3cc(Cl)ccc3c2CCN1C(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[7-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]carbamate?
The InChIKey is DHJOWSUQSIZYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O3/c1-13(2)10-18-20-16(15-7-6-14(23)11-17(15)25-20)8-9-26(18)19(27)12-24-21(28)29-22(3,4)5/h6-7,11,13,18,25H,8-10,12H2,1-5H3,(H,24,28).
What are the key properties of tert-butyl N-[2-[7-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[7-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]carbamate has a molecular weight of 419.95 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[7-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 126738700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).