N-[5-(2-chloroethyl)-8-hydroxy-3-methylquinolin-6-yl]-5,6,7-trimethoxy-1H-indole-2-carboxamide

C24H24ClN3O5 — CID 46913026

IUPACN-[5-(2-chloroethyl)-8-hydroxy-3-methylquinolin-6-yl]-5,6,7-trimethoxy-1H-indole-2-carboxamide
SMILESCOc1cc2cc(C(=O)Nc3cc(O)c4ncc(C)cc4c3CCCl)[nH]c2c(OC)c1OC
InChIInChI=1S/C24H24ClN3O5/c1-12-7-15-14(5-6-25)16(10-18(29)21(15)26-11-12)28-24(30)17-8-13-9-19(31-2)22(32-3)23(33-4)20(13)27-17/h7-11,27,29H,5-6H2,1-4H3,(H,28,30)
InChIKeyVKXNGXPENZNMFK-UHFFFAOYSA-N
MW469.93 g/mol
LogP4.79
Rot. Bonds7

About N-[5-(2-chloroethyl)-8-hydroxy-3-methylquinolin-6-yl]-5,6,7-trimethoxy-1H-indole-2-carboxamide

N-[5-(2-chloroethyl)-8-hydroxy-3-methylquinolin-6-yl]-5,6,7-trimethoxy-1H-indole-2-carboxamide (PubChem CID 46913026) has the molecular formula C24H24ClN3O5 and a molecular weight of 469.93 g/mol. Its IUPAC name is N-[5-(2-chloroethyl)-8-hydroxy-3-methylquinolin-6-yl]-5,6,7-trimethoxy-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[5-(2-chloroethyl)-8-hydroxy-3-methylquinolin-6-yl]-5,6,7-trimethoxy-1H-indole-2-carboxamide
PubChem CID46913026
Molecular FormulaC24H24ClN3O5
Molecular Weight469.93 g/mol
Exact Mass469.14
IUPAC NameN-[5-(2-chloroethyl)-8-hydroxy-3-methylquinolin-6-yl]-5,6,7-trimethoxy-1H-indole-2-carboxamide
SMILESCOc1cc2cc(C(=O)Nc3cc(O)c4ncc(C)cc4c3CCCl)[nH]c2c(OC)c1OC
InChIInChI=1S/C24H24ClN3O5/c1-12-7-15-14(5-6-25)16(10-18(29)21(15)26-11-12)28-24(30)17-8-13-9-19(31-2)22(32-3)23(33-4)20(13)27-17/h7-11,27,29H,5-6H2,1-4H3,(H,28,30)
InChIKeyVKXNGXPENZNMFK-UHFFFAOYSA-N
XLogP4.79
TPSA105.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.93
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-[5-(2-chloroethyl)-8-hydroxy-3-methylquinolin-6-yl]-5,6,7-trimethoxy-1H-indole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl (2R,8S)-8-(chloromethyl)-1,2,3,6,7,8-hexahydro-4-hydroxy-2-methyl-1-oxo-6-((5,6,7-trimethoxy-1H-indol-2-yl)carbonyl)benzo(1,2-b:4,3-b')dipyrrole-2-carboxylate
CID 147252
Duocarmycin B1
CID 15100413
3-(Chloromethyl)-6-hydroxy-1-((5,6,7-trimethoxyindol-2-yl)carbonyl)indoline
CID 386019
5-amino-1-(chloromethyl)-3-((5,6,7-trimethoxyindol-2-yl)carbonyl)-1,2-dihydro-3H-benz(e)indole
CID 391700
Centanamycin
CID 9825161
1H-Benz[e]indol-5-amine,3-dihydro-N-methyl-3-[(5,6,7-trimethoxy-1H-indol-2-yl)carbonyl]-
CID 392743
Duocarmycin TM
CID 394851
1-(Chloromethyl)-5-hydroxy-3-[(5,6,7-trimethoxyindol-2-yl)carbonyl]-2,3-dihydro-1H-pyrrolo[3,2-f]quinoline
CID 9869218
[1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone
CID 10233712
1-(Chloromethyl)-3-[(5-methoxyindol-2-yl)carbonyl]-5-hydroxy-2,3-dihydro-1H-pyrrolo[3,2-f]quinoline
CID 10294847
(S)-Seco-Duocarmycin SA
CID 11005763
Methyl (2R,8S)-8-chloro-2,3,6,7,8,9-hexahydro-4-hydroxy-2-methyl-1-oxo-6-((5,6,7-trimethoxy-1H-indol-2-yl)carbonyl)-1H-pyrrolo(3,2-f)quinoline-2-carboxylate
CID 14192167

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-chloroethyl)-8-hydroxy-3-methylquinolin-6-yl]-5,6,7-trimethoxy-1H-indole-2-carboxamide?
The IUPAC name of N-[5-(2-chloroethyl)-8-hydroxy-3-methylquinolin-6-yl]-5,6,7-trimethoxy-1H-indole-2-carboxamide (CID 46913026) is N-[5-(2-chloroethyl)-8-hydroxy-3-methylquinolin-6-yl]-5,6,7-trimethoxy-1H-indole-2-carboxamide.
What is the SMILES notation for N-[5-(2-chloroethyl)-8-hydroxy-3-methylquinolin-6-yl]-5,6,7-trimethoxy-1H-indole-2-carboxamide?
The canonical SMILES for N-[5-(2-chloroethyl)-8-hydroxy-3-methylquinolin-6-yl]-5,6,7-trimethoxy-1H-indole-2-carboxamide is COc1cc2cc(C(=O)Nc3cc(O)c4ncc(C)cc4c3CCCl)[nH]c2c(OC)c1OC.
What is the InChIKey of N-[5-(2-chloroethyl)-8-hydroxy-3-methylquinolin-6-yl]-5,6,7-trimethoxy-1H-indole-2-carboxamide?
The InChIKey is VKXNGXPENZNMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O5/c1-12-7-15-14(5-6-25)16(10-18(29)21(15)26-11-12)28-24(30)17-8-13-9-19(31-2)22(32-3)23(33-4)20(13)27-17/h7-11,27,29H,5-6H2,1-4H3,(H,28,30).
What are the key properties of N-[5-(2-chloroethyl)-8-hydroxy-3-methylquinolin-6-yl]-5,6,7-trimethoxy-1H-indole-2-carboxamide?
N-[5-(2-chloroethyl)-8-hydroxy-3-methylquinolin-6-yl]-5,6,7-trimethoxy-1H-indole-2-carboxamide has a molecular weight of 469.93 g/mol, XLogP of 4.79, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-chloroethyl)-8-hydroxy-3-methylquinolin-6-yl]-5,6,7-trimethoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 46913026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).