5-[(dimethylamino)methyl]-10-[[4-[(hydroxyamino)methyl]phenyl]methyl]-1,3,4,5-tetrahydroazepino[3,4-b]indole-2-carbaldehyde

C24H30N4O2 — CID 145012354

IUPAC5-[(dimethylamino)methyl]-10-[[4-[(hydroxyamino)methyl]phenyl]methyl]-1,3,4,5-tetrahydroazepino[3,4-b]indole-2-carbaldehyde
SMILESCN(C)CC1CCN(C=O)Cc2c1c1ccccc1n2Cc1ccc(CNO)cc1
InChIInChI=1S/C24H30N4O2/c1-26(2)15-20-11-12-27(17-29)16-23-24(20)21-5-3-4-6-22(21)28(23)14-19-9-7-18(8-10-19)13-25-30/h3-10,17,20,25,30H,11-16H2,1-2H3
InChIKeyBFUONGYBWSNOHR-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.18
Rot. Bonds7

About 5-[(dimethylamino)methyl]-10-[[4-[(hydroxyamino)methyl]phenyl]methyl]-1,3,4,5-tetrahydroazepino[3,4-b]indole-2-carbaldehyde

5-[(dimethylamino)methyl]-10-[[4-[(hydroxyamino)methyl]phenyl]methyl]-1,3,4,5-tetrahydroazepino[3,4-b]indole-2-carbaldehyde (PubChem CID 145012354) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 5-[(dimethylamino)methyl]-10-[[4-[(hydroxyamino)methyl]phenyl]methyl]-1,3,4,5-tetrahydroazepino[3,4-b]indole-2-carbaldehyde.

Molecular Properties

Compound Name5-[(dimethylamino)methyl]-10-[[4-[(hydroxyamino)methyl]phenyl]methyl]-1,3,4,5-tetrahydroazepino[3,4-b]indole-2-carbaldehyde
PubChem CID145012354
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Name5-[(dimethylamino)methyl]-10-[[4-[(hydroxyamino)methyl]phenyl]methyl]-1,3,4,5-tetrahydroazepino[3,4-b]indole-2-carbaldehyde
SMILESCN(C)CC1CCN(C=O)Cc2c1c1ccccc1n2Cc1ccc(CNO)cc1
InChIInChI=1S/C24H30N4O2/c1-26(2)15-20-11-12-27(17-29)16-23-24(20)21-5-3-4-6-22(21)28(23)14-19-9-7-18(8-10-19)13-25-30/h3-10,17,20,25,30H,11-16H2,1-2H3
InChIKeyBFUONGYBWSNOHR-UHFFFAOYSA-N
XLogP3.18
TPSA60.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

4-[[2-formyl-4-(methylaminomethyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid
CID 145012418
9-[[4-[(hydroxyamino)methyl]phenyl]methyl]-14-methyl-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-15-one
CID 137397947
4-(9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-9-ylmethyl)-N-hydroxybenzamide
CID 118868657
N-ethyl-2-formyl-5-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-1-carboxamide
CID 137397839
4-[[2-[formyl(methyl)carbamoyl]-4-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid
CID 118884500
4-(9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-9-ylmethyl)-N-methylbenzamide
CID 130258049
9-[[4-(hydroxycarbamoyl)phenyl]methyl]-N,N,4-trimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxamide
CID 130265690
4-[[2-[[acetyl(methyl)amino]methyl]-4-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]-N-hydroxybenzamide
CID 155160275
2-formyl-N,N-dimethyl-9-[(4-methylphenyl)methyl]-7-(prop-2-enoylamino)-3,4-dihydro-1H-pyrido[3,4-b]indole-4-carboxamide
CID 166835301
N-formyl-9-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]cyclohexa-1,5-dien-1-yl]methyl]-N,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole-4-carboxamide
CID 166835361
N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]hydroxylamine
CID 82610599
9-[(4-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydrocarbazole-4-carboxamide
CID 167090949

Frequently Asked Questions

What is the IUPAC name of 5-[(dimethylamino)methyl]-10-[[4-[(hydroxyamino)methyl]phenyl]methyl]-1,3,4,5-tetrahydroazepino[3,4-b]indole-2-carbaldehyde?
The IUPAC name of 5-[(dimethylamino)methyl]-10-[[4-[(hydroxyamino)methyl]phenyl]methyl]-1,3,4,5-tetrahydroazepino[3,4-b]indole-2-carbaldehyde (CID 145012354) is 5-[(dimethylamino)methyl]-10-[[4-[(hydroxyamino)methyl]phenyl]methyl]-1,3,4,5-tetrahydroazepino[3,4-b]indole-2-carbaldehyde.
What is the SMILES notation for 5-[(dimethylamino)methyl]-10-[[4-[(hydroxyamino)methyl]phenyl]methyl]-1,3,4,5-tetrahydroazepino[3,4-b]indole-2-carbaldehyde?
The canonical SMILES for 5-[(dimethylamino)methyl]-10-[[4-[(hydroxyamino)methyl]phenyl]methyl]-1,3,4,5-tetrahydroazepino[3,4-b]indole-2-carbaldehyde is CN(C)CC1CCN(C=O)Cc2c1c1ccccc1n2Cc1ccc(CNO)cc1.
What is the InChIKey of 5-[(dimethylamino)methyl]-10-[[4-[(hydroxyamino)methyl]phenyl]methyl]-1,3,4,5-tetrahydroazepino[3,4-b]indole-2-carbaldehyde?
The InChIKey is BFUONGYBWSNOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-26(2)15-20-11-12-27(17-29)16-23-24(20)21-5-3-4-6-22(21)28(23)14-19-9-7-18(8-10-19)13-25-30/h3-10,17,20,25,30H,11-16H2,1-2H3.
What are the key properties of 5-[(dimethylamino)methyl]-10-[[4-[(hydroxyamino)methyl]phenyl]methyl]-1,3,4,5-tetrahydroazepino[3,4-b]indole-2-carbaldehyde?
5-[(dimethylamino)methyl]-10-[[4-[(hydroxyamino)methyl]phenyl]methyl]-1,3,4,5-tetrahydroazepino[3,4-b]indole-2-carbaldehyde has a molecular weight of 406.53 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(dimethylamino)methyl]-10-[[4-[(hydroxyamino)methyl]phenyl]methyl]-1,3,4,5-tetrahydroazepino[3,4-b]indole-2-carbaldehyde is sourced from PubChem (CID 145012354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).