1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-[4-hydroxy-4-(methylamino)butyl]indol-5-yl]cyclopropane-1-carboxamide

C28H35N3O4 — CID 167278364

IUPAC1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-[4-hydroxy-4-(methylamino)butyl]indol-5-yl]cyclopropane-1-carboxamide
SMILESCNC(O)CCCn1c(C(C)(C)C)cc2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc21
InChIInChI=1S/C28H35N3O4/c1-27(2,3)24-15-18-14-20(8-9-21(18)31(24)13-5-6-25(32)29-4)30-26(33)28(11-12-28)19-7-10-22-23(16-19)35-17-34-22/h7-10,14-16,25,29,32H,5-6,11-13,17H2,1-4H3,(H,30,33)
InChIKeyBEWDNCBOPLQYQH-UHFFFAOYSA-N
MW477.61 g/mol
LogP4.66
Rot. Bonds8

About 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-[4-hydroxy-4-(methylamino)butyl]indol-5-yl]cyclopropane-1-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-[4-hydroxy-4-(methylamino)butyl]indol-5-yl]cyclopropane-1-carboxamide (PubChem CID 167278364) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-[4-hydroxy-4-(methylamino)butyl]indol-5-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-[4-hydroxy-4-(methylamino)butyl]indol-5-yl]cyclopropane-1-carboxamide
PubChem CID167278364
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-[4-hydroxy-4-(methylamino)butyl]indol-5-yl]cyclopropane-1-carboxamide
SMILESCNC(O)CCCn1c(C(C)(C)C)cc2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc21
InChIInChI=1S/C28H35N3O4/c1-27(2,3)24-15-18-14-20(8-9-21(18)31(24)13-5-6-25(32)29-4)30-26(33)28(11-12-28)19-7-10-22-23(16-19)35-17-34-22/h7-10,14-16,25,29,32H,5-6,11-13,17H2,1-4H3,(H,30,33)
InChIKeyBEWDNCBOPLQYQH-UHFFFAOYSA-N
XLogP4.66
TPSA84.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-tert-butyl-1-(2-methoxyethyl)indol-5-yl]cyclopropane-1-carboxamide
CID 24763236
1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]cyclopropane-1-carboxamide;molecular hydrogen
CID 159884082
N-(1-acetyl-2-tert-butylindol-5-yl)-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 59129212
N-[2-tert-butyl-1-[(2S)-2,3-dihydroxypropyl]indol-5-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide
CID 59129490
1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-(2,2-dihydroxyethyl)-6-fluoroindol-5-yl]cyclopropane-1-carboxamide
CID 130193821
1-(1,3-benzodioxol-5-yl)-N-(2-cyclopropyl-1-methylindol-5-yl)cyclopropane-1-carboxamide
CID 46199712
3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-oxopropanoic acid
CID 59129263
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide;molecular hydrogen
CID 158917689
N-[1-[3-(aminodiazenyl)-3-iminopropyl]-2-tert-butylindol-5-yl]-1-(4H-1,3-benzodioxin-7-yl)cyclopropane-1-carboxamide
CID 143559140
N-[2-tert-butyl-1-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen
CID 159895394
1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]-6-fluoroindol-5-yl]cyclopropane-1-carboxamide
CID 46199804
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-1-[2-(2H-tetrazol-5-yl)ethyl]indol-5-yl]ethanone
CID 59636813

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-[4-hydroxy-4-(methylamino)butyl]indol-5-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-[4-hydroxy-4-(methylamino)butyl]indol-5-yl]cyclopropane-1-carboxamide (CID 167278364) is 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-[4-hydroxy-4-(methylamino)butyl]indol-5-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-[4-hydroxy-4-(methylamino)butyl]indol-5-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-[4-hydroxy-4-(methylamino)butyl]indol-5-yl]cyclopropane-1-carboxamide is CNC(O)CCCn1c(C(C)(C)C)cc2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc21.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-[4-hydroxy-4-(methylamino)butyl]indol-5-yl]cyclopropane-1-carboxamide?
The InChIKey is BEWDNCBOPLQYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-27(2,3)24-15-18-14-20(8-9-21(18)31(24)13-5-6-25(32)29-4)30-26(33)28(11-12-28)19-7-10-22-23(16-19)35-17-34-22/h7-10,14-16,25,29,32H,5-6,11-13,17H2,1-4H3,(H,30,33).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-[4-hydroxy-4-(methylamino)butyl]indol-5-yl]cyclopropane-1-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-[4-hydroxy-4-(methylamino)butyl]indol-5-yl]cyclopropane-1-carboxamide has a molecular weight of 477.61 g/mol, XLogP of 4.66, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-[4-hydroxy-4-(methylamino)butyl]indol-5-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 167278364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).