6-chloro-1-[(1E,3E,5Z)-1-(hydroxyamino)hepta-1,3,5-trien-4-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde

C19H20ClN3O2 — CID 143312945

IUPAC6-chloro-1-[(1E,3E,5Z)-1-(hydroxyamino)hepta-1,3,5-trien-4-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde
SMILESC/C=C\C(=C/C=C/NO)C1c2[nH]c3ccc(Cl)cc3c2CCN1C=O
InChIInChI=1S/C19H20ClN3O2/c1-2-4-13(5-3-9-21-25)19-18-15(8-10-23(19)12-24)16-11-14(20)6-7-17(16)22-18/h2-7,9,11-12,19,21-22,25H,8,10H2,1H3/b4-2-,9-3+,13-5+
InChIKeyIALZORNSBMVSLO-QFGVCDLTSA-N
MW357.84 g/mol
LogP3.87
Rot. Bonds5

About 6-chloro-1-[(1E,3E,5Z)-1-(hydroxyamino)hepta-1,3,5-trien-4-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde

6-chloro-1-[(1E,3E,5Z)-1-(hydroxyamino)hepta-1,3,5-trien-4-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde (PubChem CID 143312945) has the molecular formula C19H20ClN3O2 and a molecular weight of 357.84 g/mol. Its IUPAC name is 6-chloro-1-[(1E,3E,5Z)-1-(hydroxyamino)hepta-1,3,5-trien-4-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde.

Molecular Properties

Compound Name6-chloro-1-[(1E,3E,5Z)-1-(hydroxyamino)hepta-1,3,5-trien-4-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde
PubChem CID143312945
Molecular FormulaC19H20ClN3O2
Molecular Weight357.84 g/mol
Exact Mass357.12
IUPAC Name6-chloro-1-[(1E,3E,5Z)-1-(hydroxyamino)hepta-1,3,5-trien-4-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde
SMILESC/C=C\C(=C/C=C/NO)C1c2[nH]c3ccc(Cl)cc3c2CCN1C=O
InChIInChI=1S/C19H20ClN3O2/c1-2-4-13(5-3-9-21-25)19-18-15(8-10-23(19)12-24)16-11-14(20)6-7-17(16)22-18/h2-7,9,11-12,19,21-22,25H,8,10H2,1H3/b4-2-,9-3+,13-5+
InChIKeyIALZORNSBMVSLO-QFGVCDLTSA-N
XLogP3.87
TPSA68.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-1-(3-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde
CID 143312711
6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;4-fluorocyclohepta-1,3,5-trien-1-ol
CID 143312523
6-chloro-1,2-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 66911739
6-chloro-1-[4-[2-(pyridin-4-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;1,2-dimethoxyethane
CID 143111506
6-chloro-N-(4-chlorophenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920912
6-chloro-1-[4-(2-fluoropropan-2-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothialdehyde
CID 143111450
2-[6-chloro-2-[2-(3-chloroanilino)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]acetaldehyde
CID 153405510
1-(7-chloro-2,4-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)ethanone
CID 141146228
6-chloro-1-(4-fluorophenyl)-N-(3-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920906
1-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)cyclopentane-1-carboxylic acid
CID 18317970
N-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]acetamide;methane
CID 162011668
6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde
CID 145496010

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[(1E,3E,5Z)-1-(hydroxyamino)hepta-1,3,5-trien-4-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde?
The IUPAC name of 6-chloro-1-[(1E,3E,5Z)-1-(hydroxyamino)hepta-1,3,5-trien-4-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde (CID 143312945) is 6-chloro-1-[(1E,3E,5Z)-1-(hydroxyamino)hepta-1,3,5-trien-4-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde.
What is the SMILES notation for 6-chloro-1-[(1E,3E,5Z)-1-(hydroxyamino)hepta-1,3,5-trien-4-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde?
The canonical SMILES for 6-chloro-1-[(1E,3E,5Z)-1-(hydroxyamino)hepta-1,3,5-trien-4-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde is C/C=C\C(=C/C=C/NO)C1c2[nH]c3ccc(Cl)cc3c2CCN1C=O.
What is the InChIKey of 6-chloro-1-[(1E,3E,5Z)-1-(hydroxyamino)hepta-1,3,5-trien-4-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde?
The InChIKey is IALZORNSBMVSLO-QFGVCDLTSA-N. The full InChI is InChI=1S/C19H20ClN3O2/c1-2-4-13(5-3-9-21-25)19-18-15(8-10-23(19)12-24)16-11-14(20)6-7-17(16)22-18/h2-7,9,11-12,19,21-22,25H,8,10H2,1H3/b4-2-,9-3+,13-5+.
What are the key properties of 6-chloro-1-[(1E,3E,5Z)-1-(hydroxyamino)hepta-1,3,5-trien-4-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde?
6-chloro-1-[(1E,3E,5Z)-1-(hydroxyamino)hepta-1,3,5-trien-4-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde has a molecular weight of 357.84 g/mol, XLogP of 3.87, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[(1E,3E,5Z)-1-(hydroxyamino)hepta-1,3,5-trien-4-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde is sourced from PubChem (CID 143312945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).