N-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide;formic acid

C23H31N5O5 — CID 171321506

IUPACN-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide;formic acid
SMILESCN(C)CCN(Cc1cnc[nH]1)C(=O)c1ccc2[nH]c3c(c2c1)CCCC3.O=CO.O=CO
InChIInChI=1S/C21H27N5O.2CH2O2/c1-25(2)9-10-26(13-16-12-22-14-23-16)21(27)15-7-8-20-18(11-15)17-5-3-4-6-19(17)24-20;2*2-1-3/h7-8,11-12,14,24H,3-6,9-10,13H2,1-2H3,(H,22,23);2*1H,(H,2,3)
InChIKeyJAKKESHMJGUEPB-UHFFFAOYSA-N
MW457.53 g/mol
LogP2.38
Rot. Bonds6

About N-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide;formic acid

N-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide;formic acid (PubChem CID 171321506) has the molecular formula C23H31N5O5 and a molecular weight of 457.53 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide;formic acid.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide;formic acid
PubChem CID171321506
Molecular FormulaC23H31N5O5
Molecular Weight457.53 g/mol
Exact Mass457.23
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide;formic acid
SMILESCN(C)CCN(Cc1cnc[nH]1)C(=O)c1ccc2[nH]c3c(c2c1)CCCC3.O=CO.O=CO
InChIInChI=1S/C21H27N5O.2CH2O2/c1-25(2)9-10-26(13-16-12-22-14-23-16)21(27)15-7-8-20-18(11-15)17-5-3-4-6-19(17)24-20;2*2-1-3/h7-8,11-12,14,24H,3-6,9-10,13H2,1-2H3,(H,22,23);2*1H,(H,2,3)
InChIKeyJAKKESHMJGUEPB-UHFFFAOYSA-N
XLogP2.38
TPSA142.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

N-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)-2,4,5-trimethylbenzamide;formic acid
CID 154918377
N-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)-3,4-dimethoxybenzamide
CID 135112173
4-tert-butyl-N-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)benzamide
CID 135110929
N-methyl-N-(pyridin-4-ylmethyl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 71942745
3-chloro-N-[2-(dimethylamino)ethyl]-4-ethoxy-N-(1H-imidazol-5-ylmethyl)benzamide
CID 135092811
methyl 2-[2-methoxyethyl(6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl)amino]acetate
CID 71931226
N-methyl-N-(1-pyridin-4-ylethyl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 60571196
N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-carboxamide
CID 135955248
2-(3-chlorophenoxy)-N-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)propanamide;formic acid
CID 154917685
2-cyclohexyl-N-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)acetamide
CID 135106056
N-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)-1-methylcyclopentane-1-carboxamide
CID 135094657
N-methyl-N-(2-methylsulfanylethyl)-6,7,8,9-tetrahydro-5H-carbazole-2-carboxamide
CID 77084236

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide;formic acid?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide;formic acid (CID 171321506) is N-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide;formic acid.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide;formic acid?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide;formic acid is CN(C)CCN(Cc1cnc[nH]1)C(=O)c1ccc2[nH]c3c(c2c1)CCCC3.O=CO.O=CO.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide;formic acid?
The InChIKey is JAKKESHMJGUEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O.2CH2O2/c1-25(2)9-10-26(13-16-12-22-14-23-16)21(27)15-7-8-20-18(11-15)17-5-3-4-6-19(17)24-20;2*2-1-3/h7-8,11-12,14,24H,3-6,9-10,13H2,1-2H3,(H,22,23);2*1H,(H,2,3).
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide;formic acid?
N-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide;formic acid has a molecular weight of 457.53 g/mol, XLogP of 2.38, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide;formic acid is sourced from PubChem (CID 171321506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).