N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-N-[2-(dimethylamino)ethyl]-1-methylindole-2-carboxamide;hydrochloride

C22H25Cl2N3O3 — CID 171667414

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-chloro-N-[2-(dimethylamino)ethyl]-1-methylindole-2-carboxamide;hydrochloride
SMILESCN(C)CCN(Cc1ccc2c(c1)OCO2)C(=O)c1cc2cc(Cl)ccc2n1C.Cl
InChIInChI=1S/C22H24ClN3O3.ClH/c1-24(2)8-9-26(13-15-4-7-20-21(10-15)29-14-28-20)22(27)19-12-16-11-17(23)5-6-18(16)25(19)3;/h4-7,10-12H,8-9,13-14H2,1-3H3;1H
InChIKeyYVOWEBNFQAKNBO-UHFFFAOYSA-N
MW450.37 g/mol
LogP4.19
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-N-[2-(dimethylamino)ethyl]-1-methylindole-2-carboxamide;hydrochloride

N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-N-[2-(dimethylamino)ethyl]-1-methylindole-2-carboxamide;hydrochloride (PubChem CID 171667414) has the molecular formula C22H25Cl2N3O3 and a molecular weight of 450.37 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-N-[2-(dimethylamino)ethyl]-1-methylindole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-chloro-N-[2-(dimethylamino)ethyl]-1-methylindole-2-carboxamide;hydrochloride
PubChem CID171667414
Molecular FormulaC22H25Cl2N3O3
Molecular Weight450.37 g/mol
Exact Mass449.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-chloro-N-[2-(dimethylamino)ethyl]-1-methylindole-2-carboxamide;hydrochloride
SMILESCN(C)CCN(Cc1ccc2c(c1)OCO2)C(=O)c1cc2cc(Cl)ccc2n1C.Cl
InChIInChI=1S/C22H24ClN3O3.ClH/c1-24(2)8-9-26(13-15-4-7-20-21(10-15)29-14-28-20)22(27)19-12-16-11-17(23)5-6-18(16)25(19)3;/h4-7,10-12H,8-9,13-14H2,1-3H3;1H
InChIKeyYVOWEBNFQAKNBO-UHFFFAOYSA-N
XLogP4.19
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.37
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-chlorophenyl)methyl]-5-fluoro-N-(3-hydroxypropyl)-1-methylindole-2-carboxamide
CID 77098241
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylacetamide
CID 60655471
N-(1,3-benzodioxol-5-ylmethyl)-2,4-dichloro-N-methylbenzamide
CID 51190259
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-chlorophenyl)ethyl]-1-ethylurea
CID 86925059
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichlorophenyl)sulfanyl-N-ethylacetamide
CID 8842844
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(dimethylamino)ethyl]-2-(2,5,6-trimethylbenzimidazol-1-yl)acetamide
CID 46971109
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-[3-(dimethylamino)propyl]acetamide
CID 113163211
N-(1,3-benzodioxol-5-ylmethyl)-3,5-dichloro-N-methylbenzamide
CID 27863693
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-N-methylfuran-2-carboxamide
CID 32754750
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dichlorophenyl)-N-methylacetamide
CID 27863700
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)sulfonyl-N-ethylpropanamide
CID 55371960
2-[[2-(1,3-benzodioxol-5-yl)acetyl]-[2-(dimethylamino)ethyl]amino]acetic acid
CID 119346796

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-N-[2-(dimethylamino)ethyl]-1-methylindole-2-carboxamide;hydrochloride?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-N-[2-(dimethylamino)ethyl]-1-methylindole-2-carboxamide;hydrochloride (CID 171667414) is N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-N-[2-(dimethylamino)ethyl]-1-methylindole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-N-[2-(dimethylamino)ethyl]-1-methylindole-2-carboxamide;hydrochloride?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-N-[2-(dimethylamino)ethyl]-1-methylindole-2-carboxamide;hydrochloride is CN(C)CCN(Cc1ccc2c(c1)OCO2)C(=O)c1cc2cc(Cl)ccc2n1C.Cl.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-N-[2-(dimethylamino)ethyl]-1-methylindole-2-carboxamide;hydrochloride?
The InChIKey is YVOWEBNFQAKNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3.ClH/c1-24(2)8-9-26(13-15-4-7-20-21(10-15)29-14-28-20)22(27)19-12-16-11-17(23)5-6-18(16)25(19)3;/h4-7,10-12H,8-9,13-14H2,1-3H3;1H.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-N-[2-(dimethylamino)ethyl]-1-methylindole-2-carboxamide;hydrochloride?
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-N-[2-(dimethylamino)ethyl]-1-methylindole-2-carboxamide;hydrochloride has a molecular weight of 450.37 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-N-[2-(dimethylamino)ethyl]-1-methylindole-2-carboxamide;hydrochloride is sourced from PubChem (CID 171667414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).