[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-(5-methoxy-2-methyl-1H-indol-3-yl)methanone

C24H27N3O4 — CID 129186980

IUPAC[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-(5-methoxy-2-methyl-1H-indol-3-yl)methanone
SMILESCOc1ccc2[nH]c(C)c(C(=O)N3CCN(CCc4ccc5c(c4)OCO5)CC3)c2c1
InChIInChI=1S/C24H27N3O4/c1-16-23(19-14-18(29-2)4-5-20(19)25-16)24(28)27-11-9-26(10-12-27)8-7-17-3-6-21-22(13-17)31-15-30-21/h3-6,13-14,25H,7-12,15H2,1-2H3
InChIKeyHZRLSAPLAJTKFD-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.21
Rot. Bonds5

About [4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-(5-methoxy-2-methyl-1H-indol-3-yl)methanone

[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-(5-methoxy-2-methyl-1H-indol-3-yl)methanone (PubChem CID 129186980) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is [4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-(5-methoxy-2-methyl-1H-indol-3-yl)methanone.

Molecular Properties

Compound Name[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-(5-methoxy-2-methyl-1H-indol-3-yl)methanone
PubChem CID129186980
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-(5-methoxy-2-methyl-1H-indol-3-yl)methanone
SMILESCOc1ccc2[nH]c(C)c(C(=O)N3CCN(CCc4ccc5c(c4)OCO5)CC3)c2c1
InChIInChI=1S/C24H27N3O4/c1-16-23(19-14-18(29-2)4-5-20(19)25-16)24(28)27-11-9-26(10-12-27)8-7-17-3-6-21-22(13-17)31-15-30-21/h3-6,13-14,25H,7-12,15H2,1-2H3
InChIKeyHZRLSAPLAJTKFD-UHFFFAOYSA-N
XLogP3.21
TPSA67.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(2,3-dimethyl-1H-indol-5-yl)methyl]phenyl]-[4-[2-(6-methoxynaphthalen-2-yl)ethyl]piperazin-1-yl]methanone
CID 118666898
(E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one
CID 129187000
1,4-bis[2-(1,3-benzodioxol-5-yl)ethyl]piperazine
CID 137450994
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-methyl-1H-quinolin-2-one
CID 45494575
4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 94493911
N-(1,3-benzodioxol-5-yl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide
CID 113212238
[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-[9-[3-(dimethylamino)propyl]carbazol-3-yl]methanone;[9-[3-(dimethylamino)propyl]carbazol-3-yl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone;[9-[3-(dimethylamino)propyl]carbazol-3-yl]-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]methanone;[9-[3-(dimethylamino)propyl]carbazol-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 158803365
1-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone
CID 604823
1-(4-ethylpiperazin-1-yl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone
CID 113212097
1,3-benzodioxol-5-yl-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 113090206
[3-[benzyl-[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]-2-methyl-1H-indol-5-yl] acetate
CID 70491439
4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]morpholine
CID 19438809

Frequently Asked Questions

What is the IUPAC name of [4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-(5-methoxy-2-methyl-1H-indol-3-yl)methanone?
The IUPAC name of [4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-(5-methoxy-2-methyl-1H-indol-3-yl)methanone (CID 129186980) is [4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-(5-methoxy-2-methyl-1H-indol-3-yl)methanone.
What is the SMILES notation for [4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-(5-methoxy-2-methyl-1H-indol-3-yl)methanone?
The canonical SMILES for [4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-(5-methoxy-2-methyl-1H-indol-3-yl)methanone is COc1ccc2[nH]c(C)c(C(=O)N3CCN(CCc4ccc5c(c4)OCO5)CC3)c2c1.
What is the InChIKey of [4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-(5-methoxy-2-methyl-1H-indol-3-yl)methanone?
The InChIKey is HZRLSAPLAJTKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-16-23(19-14-18(29-2)4-5-20(19)25-16)24(28)27-11-9-26(10-12-27)8-7-17-3-6-21-22(13-17)31-15-30-21/h3-6,13-14,25H,7-12,15H2,1-2H3.
What are the key properties of [4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-(5-methoxy-2-methyl-1H-indol-3-yl)methanone?
[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-(5-methoxy-2-methyl-1H-indol-3-yl)methanone has a molecular weight of 421.50 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-(5-methoxy-2-methyl-1H-indol-3-yl)methanone is sourced from PubChem (CID 129186980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).