[(1S)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methylphenyl)methanone

C26H22N2O3 — CID 7651201

IUPAC[(1S)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C26H22N2O3/c1-16-5-4-6-18(13-16)26(29)28-12-11-20-19-7-2-3-8-21(19)27-24(20)25(28)17-9-10-22-23(14-17)31-15-30-22/h2-10,13-14,25,27H,11-12,15H2,1H3/t25-/m0/s1
InChIKeyWANKUNIVBYEGLK-VWLOTQADSA-N
MW410.47 g/mol
LogP4.99
Rot. Bonds2

About [(1S)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methylphenyl)methanone

[(1S)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methylphenyl)methanone (PubChem CID 7651201) has the molecular formula C26H22N2O3 and a molecular weight of 410.47 g/mol. Its IUPAC name is [(1S)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[(1S)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methylphenyl)methanone
PubChem CID7651201
Molecular FormulaC26H22N2O3
Molecular Weight410.47 g/mol
Exact Mass410.16
IUPAC Name[(1S)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C26H22N2O3/c1-16-5-4-6-18(13-16)26(29)28-12-11-20-19-7-2-3-8-21(19)27-24(20)25(28)17-9-10-22-23(14-17)31-15-30-22/h2-10,13-14,25,27H,11-12,15H2,1H3/t25-/m0/s1
InChIKeyWANKUNIVBYEGLK-VWLOTQADSA-N
XLogP4.99
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methylphenyl)methanone
CID 4273990
[(1S)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone
CID 1278097
[(1S)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-bromophenyl)methanone
CID 1048536
1,3-benzodioxol-5-yl-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 50805950
[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone
CID 3873357
1-[(1R)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloroethanone
CID 143547397
[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,5-difluorophenyl)methanone
CID 4276031
N-[2-[(1R)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]-N-methylacetamide
CID 143445401
3-[3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzoic acid
CID 54497479
1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one
CID 10137169
4-[(E)-3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzaldehyde
CID 87228647
1,3-benzodioxol-5-yl-[1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 45232480

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methylphenyl)methanone?
The IUPAC name of [(1S)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methylphenyl)methanone (CID 7651201) is [(1S)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [(1S)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [(1S)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methylphenyl)methanone is Cc1cccc(C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2c2ccc3c(c2)OCO3)c1.
What is the InChIKey of [(1S)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methylphenyl)methanone?
The InChIKey is WANKUNIVBYEGLK-VWLOTQADSA-N. The full InChI is InChI=1S/C26H22N2O3/c1-16-5-4-6-18(13-16)26(29)28-12-11-20-19-7-2-3-8-21(19)27-24(20)25(28)17-9-10-22-23(14-17)31-15-30-22/h2-10,13-14,25,27H,11-12,15H2,1H3/t25-/m0/s1.
What are the key properties of [(1S)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methylphenyl)methanone?
[(1S)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methylphenyl)methanone has a molecular weight of 410.47 g/mol, XLogP of 4.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 7651201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).