methyl 5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-tert-butyl-1H-indene-1-carboxylate

C26H27NO5 — CID 123979287

IUPACmethyl 5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-tert-butyl-1H-indene-1-carboxylate
SMILESCOC(=O)C1C(C(C)(C)C)=Cc2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc21
InChIInChI=1S/C26H27NO5/c1-25(2,3)19-12-15-11-17(6-7-18(15)22(19)23(28)30-4)27-24(29)26(9-10-26)16-5-8-20-21(13-16)32-14-31-20/h5-8,11-13,22H,9-10,14H2,1-4H3,(H,27,29)
InChIKeyNBMGDCPPWQEQBI-UHFFFAOYSA-N
MW433.50 g/mol
LogP4.79
Rot. Bonds4

About methyl 5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-tert-butyl-1H-indene-1-carboxylate

methyl 5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-tert-butyl-1H-indene-1-carboxylate (PubChem CID 123979287) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is methyl 5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-tert-butyl-1H-indene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-tert-butyl-1H-indene-1-carboxylate
PubChem CID123979287
Molecular FormulaC26H27NO5
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC Namemethyl 5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-tert-butyl-1H-indene-1-carboxylate
SMILESCOC(=O)C1C(C(C)(C)C)=Cc2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc21
InChIInChI=1S/C26H27NO5/c1-25(2,3)19-12-15-11-17(6-7-18(15)22(19)23(28)30-4)27-24(29)26(9-10-26)16-5-8-20-21(13-16)32-14-31-20/h5-8,11-13,22H,9-10,14H2,1-4H3,(H,27,29)
InChIKeyNBMGDCPPWQEQBI-UHFFFAOYSA-N
XLogP4.79
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-tert-butyl-1H-indene-1-carboxylate with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-(2-methoxyethyl)indol-5-yl]cyclopropane-1-carboxamide
CID 24763236
1-(1,3-benzodioxol-5-yl)-N-[3-(2,5-dimethylpyrrol-1-yl)-4-methoxyphenyl]cyclopropane-1-carboxamide
CID 59206689
N-(1-acetyl-2-tert-butylindol-5-yl)-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 59129212
1-(1,3-benzodioxol-5-yl)-N-(4-phenoxyphenyl)cyclopropane-1-carboxamide
CID 113198960
ethyl 3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1-oxido-1H-indol-1-ium-2-yl]-3-methylbutanoate
CID 163468269
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-tert-butylphenyl]-N-methylbenzamide
CID 59206628
1-(1,3-benzodioxol-5-yl)-N-(2-tert-butyl-3-nitroso-1H-indol-5-yl)cyclopropane-1-carboxamide
CID 59129407
ethyl 4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]benzoate
CID 113198969
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-(4-methyl-3-phenylphenyl)cyclopropane-1-carboxamide
CID 59206481
1-(1,3-benzodioxol-5-yl)-N-[3-(2,4-dimethylphenyl)-4-methylphenyl]cyclopropane-1-carboxamide
CID 59206111
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-3-methylbenzoic acid
CID 59206059

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-tert-butyl-1H-indene-1-carboxylate?
The IUPAC name of methyl 5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-tert-butyl-1H-indene-1-carboxylate (CID 123979287) is methyl 5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-tert-butyl-1H-indene-1-carboxylate.
What is the SMILES notation for methyl 5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-tert-butyl-1H-indene-1-carboxylate?
The canonical SMILES for methyl 5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-tert-butyl-1H-indene-1-carboxylate is COC(=O)C1C(C(C)(C)C)=Cc2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc21.
What is the InChIKey of methyl 5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-tert-butyl-1H-indene-1-carboxylate?
The InChIKey is NBMGDCPPWQEQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO5/c1-25(2,3)19-12-15-11-17(6-7-18(15)22(19)23(28)30-4)27-24(29)26(9-10-26)16-5-8-20-21(13-16)32-14-31-20/h5-8,11-13,22H,9-10,14H2,1-4H3,(H,27,29).
What are the key properties of methyl 5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-tert-butyl-1H-indene-1-carboxylate?
methyl 5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-tert-butyl-1H-indene-1-carboxylate has a molecular weight of 433.50 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-tert-butyl-1H-indene-1-carboxylate is sourced from PubChem (CID 123979287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).