1-(1,3-benzodioxol-5-yl)-N-[2-[dimethylamino(hydroxy)methyl]-1H-indol-5-yl]cyclopropane-1-carboxamide

C22H23N3O4 — CID 130193818

IUPAC1-(1,3-benzodioxol-5-yl)-N-[2-[dimethylamino(hydroxy)methyl]-1H-indol-5-yl]cyclopropane-1-carboxamide
SMILESCN(C)C(O)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2[nH]1
InChIInChI=1S/C22H23N3O4/c1-25(2)20(26)17-10-13-9-15(4-5-16(13)24-17)23-21(27)22(7-8-22)14-3-6-18-19(11-14)29-12-28-18/h3-6,9-11,20,24,26H,7-8,12H2,1-2H3,(H,23,27)
InChIKeyRLIYCUINXVTACW-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.12
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-N-[2-[dimethylamino(hydroxy)methyl]-1H-indol-5-yl]cyclopropane-1-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[2-[dimethylamino(hydroxy)methyl]-1H-indol-5-yl]cyclopropane-1-carboxamide (PubChem CID 130193818) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[2-[dimethylamino(hydroxy)methyl]-1H-indol-5-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[2-[dimethylamino(hydroxy)methyl]-1H-indol-5-yl]cyclopropane-1-carboxamide
PubChem CID130193818
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[2-[dimethylamino(hydroxy)methyl]-1H-indol-5-yl]cyclopropane-1-carboxamide
SMILESCN(C)C(O)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2[nH]1
InChIInChI=1S/C22H23N3O4/c1-25(2)20(26)17-10-13-9-15(4-5-16(13)24-17)23-21(27)22(7-8-22)14-3-6-18-19(11-14)29-12-28-18/h3-6,9-11,20,24,26H,7-8,12H2,1-2H3,(H,23,27)
InChIKeyRLIYCUINXVTACW-UHFFFAOYSA-N
XLogP3.12
TPSA86.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-(2-cyclopropyl-1H-indol-5-yl)cyclopropane-1-carboxamide
CID 59129162
ethyl 5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1H-indole-2-carboxylate
CID 16752708
1-(1,3-benzodioxol-5-yl)-N-(2-pyridin-2-yl-1H-indol-5-yl)cyclopropane-1-carboxamide
CID 59129476
[2-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1H-indol-2-yl]-2-methylpropyl]carbamic acid
CID 67043946
1-(1,3-benzodioxol-5-yl)-N-[2-[2-methyl-4-(methylideneamino)butan-2-yl]-1H-indol-5-yl]cyclopropane-1-carboxamide
CID 59636915
tert-butyl N-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1H-indol-2-yl]-N-(2-methylpropyl)carbamate
CID 67044081
1-(1,3-benzodioxol-5-yl)-N-[2-[2-methyl-4-(2H-tetrazol-5-yl)butan-2-yl]-1H-indol-5-yl]cyclopropane-1-carboxamide
CID 59129474
1-(1,3-benzodioxol-5-yl)-N-(2-tert-butyl-3-nitroso-1H-indol-5-yl)cyclopropane-1-carboxamide
CID 59129407
1-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-5-yl)-2-[[2-(1-ethoxy-1-oxopropan-2-yl)-1H-indol-5-yl]carbamoyl]cyclopropyl]cyclopropane-1-carboxylic acid
CID 146526967
1-(1,3-benzodioxol-5-yl)-N-(2-cyclopropyl-1-methylindol-5-yl)cyclopropane-1-carboxamide
CID 46199712
1-(1,3-benzodioxol-5-yl)-N-(3-phenyl-1H-indol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen
CID 159372797
1-(1,3-benzodioxol-5-yl)-N-[3-(2,4-dimethylphenyl)-4-methylphenyl]cyclopropane-1-carboxamide
CID 59206111

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[2-[dimethylamino(hydroxy)methyl]-1H-indol-5-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[2-[dimethylamino(hydroxy)methyl]-1H-indol-5-yl]cyclopropane-1-carboxamide (CID 130193818) is 1-(1,3-benzodioxol-5-yl)-N-[2-[dimethylamino(hydroxy)methyl]-1H-indol-5-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[2-[dimethylamino(hydroxy)methyl]-1H-indol-5-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[2-[dimethylamino(hydroxy)methyl]-1H-indol-5-yl]cyclopropane-1-carboxamide is CN(C)C(O)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2[nH]1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[2-[dimethylamino(hydroxy)methyl]-1H-indol-5-yl]cyclopropane-1-carboxamide?
The InChIKey is RLIYCUINXVTACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-25(2)20(26)17-10-13-9-15(4-5-16(13)24-17)23-21(27)22(7-8-22)14-3-6-18-19(11-14)29-12-28-18/h3-6,9-11,20,24,26H,7-8,12H2,1-2H3,(H,23,27).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[2-[dimethylamino(hydroxy)methyl]-1H-indol-5-yl]cyclopropane-1-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-[2-[dimethylamino(hydroxy)methyl]-1H-indol-5-yl]cyclopropane-1-carboxamide has a molecular weight of 393.44 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[2-[dimethylamino(hydroxy)methyl]-1H-indol-5-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 130193818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).