2-methyl-5-[(2E,4Z)-2-methylhexa-2,4-dienyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride

C19H25ClN2 — CID 143825819

IUPAC2-methyl-5-[(2E,4Z)-2-methylhexa-2,4-dienyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride
SMILESC/C=C\C=C(/C)Cn1c2c(c3ccccc31)CN(C)CC2.Cl
InChIInChI=1S/C19H24N2.ClH/c1-4-5-8-15(2)13-21-18-10-7-6-9-16(18)17-14-20(3)12-11-19(17)21;/h4-10H,11-14H2,1-3H3;1H/b5-4-,15-8+;
InChIKeyJNBCLQCBQOTBSR-ZXECDZRNSA-N
MW316.88 g/mol
LogP4.57
Rot. Bonds3

About 2-methyl-5-[(2E,4Z)-2-methylhexa-2,4-dienyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride

2-methyl-5-[(2E,4Z)-2-methylhexa-2,4-dienyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride (PubChem CID 143825819) has the molecular formula C19H25ClN2 and a molecular weight of 316.88 g/mol. Its IUPAC name is 2-methyl-5-[(2E,4Z)-2-methylhexa-2,4-dienyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride.

Molecular Properties

Compound Name2-methyl-5-[(2E,4Z)-2-methylhexa-2,4-dienyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride
PubChem CID143825819
Molecular FormulaC19H25ClN2
Molecular Weight316.88 g/mol
Exact Mass316.17
IUPAC Name2-methyl-5-[(2E,4Z)-2-methylhexa-2,4-dienyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride
SMILESC/C=C\C=C(/C)Cn1c2c(c3ccccc31)CN(C)CC2.Cl
InChIInChI=1S/C19H24N2.ClH/c1-4-5-8-15(2)13-21-18-10-7-6-9-16(18)17-14-20(3)12-11-19(17)21;/h4-10H,11-14H2,1-3H3;1H/b5-4-,15-8+;
InChIKeyJNBCLQCBQOTBSR-ZXECDZRNSA-N
XLogP4.57
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.88
LogP ≤ 54.57
H-Bond Donors ≤ 50
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

5-ethyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 126571284
2-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethanamine
CID 166436443
2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 674261
ethyl 3-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoate;hydrochloride
CID 146061136
ethyl 3-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoate
CID 25019202
2-(2-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid;hydrochloride
CID 86767494
5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;naphthalene-2,6-disulfonic acid
CID 52993145
1-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol
CID 171343794
12,21-dimethyl-12,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),4,6,8,15,17,19-heptaene
CID 122365826
2-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
CID 91054808
2-methyl-5-[(Z)-2-(6-methyl-3-pyridinyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 67378978
2-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 59455181

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(2E,4Z)-2-methylhexa-2,4-dienyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride?
The IUPAC name of 2-methyl-5-[(2E,4Z)-2-methylhexa-2,4-dienyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride (CID 143825819) is 2-methyl-5-[(2E,4Z)-2-methylhexa-2,4-dienyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride.
What is the SMILES notation for 2-methyl-5-[(2E,4Z)-2-methylhexa-2,4-dienyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride?
The canonical SMILES for 2-methyl-5-[(2E,4Z)-2-methylhexa-2,4-dienyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride is C/C=C\C=C(/C)Cn1c2c(c3ccccc31)CN(C)CC2.Cl.
What is the InChIKey of 2-methyl-5-[(2E,4Z)-2-methylhexa-2,4-dienyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride?
The InChIKey is JNBCLQCBQOTBSR-ZXECDZRNSA-N. The full InChI is InChI=1S/C19H24N2.ClH/c1-4-5-8-15(2)13-21-18-10-7-6-9-16(18)17-14-20(3)12-11-19(17)21;/h4-10H,11-14H2,1-3H3;1H/b5-4-,15-8+;.
What are the key properties of 2-methyl-5-[(2E,4Z)-2-methylhexa-2,4-dienyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride?
2-methyl-5-[(2E,4Z)-2-methylhexa-2,4-dienyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride has a molecular weight of 316.88 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(2E,4Z)-2-methylhexa-2,4-dienyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride is sourced from PubChem (CID 143825819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).