3-(1,3-benzodioxol-5-yl)-1-[(1S)-1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one

C27H25N3O3 — CID 42099883

IUPAC3-(1,3-benzodioxol-5-yl)-1-[(1S)-1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
SMILESCc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C27H25N3O3/c1-17-5-4-8-22(28-17)27-26-20(19-6-2-3-7-21(19)29-26)13-14-30(27)25(31)12-10-18-9-11-23-24(15-18)33-16-32-23/h2-9,11,15,27,29H,10,12-14,16H2,1H3/t27-/m1/s1
InChIKeyHDLRTMWQUILVHH-HHHXNRCGSA-N
MW439.52 g/mol
LogP4.71
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-1-[(1S)-1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one

3-(1,3-benzodioxol-5-yl)-1-[(1S)-1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one (PubChem CID 42099883) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[(1S)-1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-[(1S)-1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
PubChem CID42099883
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-[(1S)-1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
SMILESCc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C27H25N3O3/c1-17-5-4-8-22(28-17)27-26-20(19-6-2-3-7-21(19)29-26)13-14-30(27)25(31)12-10-18-9-11-23-24(15-18)33-16-32-23/h2-9,11,15,27,29H,10,12-14,16H2,1H3/t27-/m1/s1
InChIKeyHDLRTMWQUILVHH-HHHXNRCGSA-N
XLogP4.71
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.71
H-Bond Donors ≤ 51
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-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one
CID 10137169
3-(1,3-benzodioxol-5-yl)-1-[(1S)-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 42456274
[5-(methoxymethyl)furan-2-yl]-[1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 45171661
(2,5-dimethylfuran-3-yl)-[1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 45224689
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
1-[(1R)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloroethanone
CID 143547397
(2-chloro-4-pyridinyl)-[(1R)-1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 42217301
(1R)-2-methyl-1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 29002297
[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]-(3-methylphenyl)methanone
CID 7651201
[(1S)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone
CID 1278097
1,3-benzodioxol-5-yl-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 50805950

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[(1S)-1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[(1S)-1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one (CID 42099883) is 3-(1,3-benzodioxol-5-yl)-1-[(1S)-1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[(1S)-1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[(1S)-1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one is Cc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[(1S)-1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one?
The InChIKey is HDLRTMWQUILVHH-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-17-5-4-8-22(28-17)27-26-20(19-6-2-3-7-21(19)29-26)13-14-30(27)25(31)12-10-18-9-11-23-24(15-18)33-16-32-23/h2-9,11,15,27,29H,10,12-14,16H2,1H3/t27-/m1/s1.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[(1S)-1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one?
3-(1,3-benzodioxol-5-yl)-1-[(1S)-1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one has a molecular weight of 439.52 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-[(1S)-1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one is sourced from PubChem (CID 42099883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).