6-bromo-1-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;methoxyethane

C28H37BrN4O2 — CID 143535879

IUPAC6-bromo-1-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;methoxyethane
SMILESCCOC.CN1CCCN(Cc2ccc(C3c4[nH]c5ccc(Br)cc5c4CCN3C=O)cc2)CC1
InChIInChI=1S/C25H29BrN4O.C3H8O/c1-28-10-2-11-29(14-13-28)16-18-3-5-19(6-4-18)25-24-21(9-12-30(25)17-31)22-15-20(26)7-8-23(22)27-24;1-3-4-2/h3-8,15,17,25,27H,2,9-14,16H2,1H3;3H2,1-2H3
InChIKeyOSQDCHYGYLCSFV-UHFFFAOYSA-N
MW541.53 g/mol
LogP4.82
Rot. Bonds5

About 6-bromo-1-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;methoxyethane

6-bromo-1-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;methoxyethane (PubChem CID 143535879) has the molecular formula C28H37BrN4O2 and a molecular weight of 541.53 g/mol. Its IUPAC name is 6-bromo-1-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;methoxyethane.

Molecular Properties

Compound Name6-bromo-1-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;methoxyethane
PubChem CID143535879
Molecular FormulaC28H37BrN4O2
Molecular Weight541.53 g/mol
Exact Mass540.21
IUPAC Name6-bromo-1-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;methoxyethane
SMILESCCOC.CN1CCCN(Cc2ccc(C3c4[nH]c5ccc(Br)cc5c4CCN3C=O)cc2)CC1
InChIInChI=1S/C25H29BrN4O.C3H8O/c1-28-10-2-11-29(14-13-28)16-18-3-5-19(6-4-18)25-24-21(9-12-30(25)17-31)22-15-20(26)7-8-23(22)27-24;1-3-4-2/h3-8,15,17,25,27H,2,9-14,16H2,1H3;3H2,1-2H3
InChIKeyOSQDCHYGYLCSFV-UHFFFAOYSA-N
XLogP4.82
TPSA51.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.53
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde
CID 145496010
ethane;1-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;methoxyethane
CID 143535846
4-(2-amino-5-bromophenyl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;ethanol
CID 143312559
1-[4-[[4-[[[(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]ethanone
CID 163410624
ethyl 6-bromo-1-[4-[[2-(dimethylamino)ethyl-ethylamino]methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 143312846
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-1-(3-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde
CID 143312711
1-[(4-bromophenyl)methyl]-4-methylpiperazine
CID 22197612
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
4,13-bis[(4-bromophenyl)methyl]-7,16,21,24-tetramethyl-1,4,7,10,13,16,21,24-octazabicyclo[8.8.8]hexacosane
CID 166072778
7-chloro-1-[4-(2,3-dihydroxypropoxy)phenyl]-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole-2-carbaldehyde;2-methoxypropane
CID 143312453
6-bromo-2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-1H-quinolin-4-one
CID 1189503

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;methoxyethane?
The IUPAC name of 6-bromo-1-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;methoxyethane (CID 143535879) is 6-bromo-1-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;methoxyethane.
What is the SMILES notation for 6-bromo-1-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;methoxyethane?
The canonical SMILES for 6-bromo-1-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;methoxyethane is CCOC.CN1CCCN(Cc2ccc(C3c4[nH]c5ccc(Br)cc5c4CCN3C=O)cc2)CC1.
What is the InChIKey of 6-bromo-1-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;methoxyethane?
The InChIKey is OSQDCHYGYLCSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN4O.C3H8O/c1-28-10-2-11-29(14-13-28)16-18-3-5-19(6-4-18)25-24-21(9-12-30(25)17-31)22-15-20(26)7-8-23(22)27-24;1-3-4-2/h3-8,15,17,25,27H,2,9-14,16H2,1H3;3H2,1-2H3.
What are the key properties of 6-bromo-1-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;methoxyethane?
6-bromo-1-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;methoxyethane has a molecular weight of 541.53 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;methoxyethane is sourced from PubChem (CID 143535879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).