(1S)-2-[(3E)-3-methylpenta-1,3-dien-2-yl]-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C22H23N3 — CID 167105943

IUPAC(1S)-2-[(3E)-3-methylpenta-1,3-dien-2-yl]-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC=C(/C(C)=C/C)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccn1
InChIInChI=1S/C22H23N3/c1-4-15(2)16(3)25-14-12-18-17-9-5-6-10-19(17)24-21(18)22(25)20-11-7-8-13-23-20/h4-11,13,22,24H,3,12,14H2,1-2H3/b15-4+/t22-/m1/s1
InChIKeyRDTCACRRNBBFAZ-NJJUKYCXSA-N
MW329.45 g/mol
LogP4.99
Rot. Bonds3

About (1S)-2-[(3E)-3-methylpenta-1,3-dien-2-yl]-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole

(1S)-2-[(3E)-3-methylpenta-1,3-dien-2-yl]-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 167105943) has the molecular formula C22H23N3 and a molecular weight of 329.45 g/mol. Its IUPAC name is (1S)-2-[(3E)-3-methylpenta-1,3-dien-2-yl]-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name(1S)-2-[(3E)-3-methylpenta-1,3-dien-2-yl]-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID167105943
Molecular FormulaC22H23N3
Molecular Weight329.45 g/mol
Exact Mass329.19
IUPAC Name(1S)-2-[(3E)-3-methylpenta-1,3-dien-2-yl]-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC=C(/C(C)=C/C)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccn1
InChIInChI=1S/C22H23N3/c1-4-15(2)16(3)25-14-12-18-17-9-5-6-10-19(17)24-21(18)22(25)20-11-7-8-13-23-20/h4-11,13,22,24H,3,12,14H2,1-2H3/b15-4+/t22-/m1/s1
InChIKeyRDTCACRRNBBFAZ-NJJUKYCXSA-N
XLogP4.99
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(1R)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]phenyl]ethanone
CID 42595864
1-[5-[(1S)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone
CID 25274918
3-phenyl-1-[(1S)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one
CID 25289535
(2-methylsulfanyl-3-pyridinyl)-(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 45236875
5-phenyl-1-(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pentan-1-one
CID 45168683
(5-methyl-2-phenyl-1H-imidazol-4-yl)-(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 45213596
2-(3-phenyl-1H-1,2,4-triazol-5-yl)-1-(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 45177468
(1R)-N,N-dimethyl-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide
CID 97274432
[2-(1H-imidazol-2-yl)phenyl]-[(1R)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 42518462
imidazo[1,2-a]pyridin-2-yl-[(1R)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 25274067
(1S)-N,N-diethyl-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide
CID 97276849
N-[5-[(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]thiophen-2-yl]acetamide
CID 45203532

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(3E)-3-methylpenta-1,3-dien-2-yl]-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of (1S)-2-[(3E)-3-methylpenta-1,3-dien-2-yl]-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 167105943) is (1S)-2-[(3E)-3-methylpenta-1,3-dien-2-yl]-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for (1S)-2-[(3E)-3-methylpenta-1,3-dien-2-yl]-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for (1S)-2-[(3E)-3-methylpenta-1,3-dien-2-yl]-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole is C=C(/C(C)=C/C)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccn1.
What is the InChIKey of (1S)-2-[(3E)-3-methylpenta-1,3-dien-2-yl]-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is RDTCACRRNBBFAZ-NJJUKYCXSA-N. The full InChI is InChI=1S/C22H23N3/c1-4-15(2)16(3)25-14-12-18-17-9-5-6-10-19(17)24-21(18)22(25)20-11-7-8-13-23-20/h4-11,13,22,24H,3,12,14H2,1-2H3/b15-4+/t22-/m1/s1.
What are the key properties of (1S)-2-[(3E)-3-methylpenta-1,3-dien-2-yl]-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
(1S)-2-[(3E)-3-methylpenta-1,3-dien-2-yl]-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 329.45 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(3E)-3-methylpenta-1,3-dien-2-yl]-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 167105943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).