ethyl 4-[1-[[1-(pyridin-3-ylmethyl)spiro[2H-indole-3,1'-cyclopropane]-7-carbonyl]amino]cyclopropyl]benzoate

C29H29N3O3 — CID 121383712

IUPACethyl 4-[1-[[1-(pyridin-3-ylmethyl)spiro[2H-indole-3,1'-cyclopropane]-7-carbonyl]amino]cyclopropyl]benzoate
SMILESCCOC(=O)c1ccc(C2(NC(=O)c3cccc4c3N(Cc3cccnc3)CC43CC3)CC2)cc1
InChIInChI=1S/C29H29N3O3/c1-2-35-27(34)21-8-10-22(11-9-21)29(14-15-29)31-26(33)23-6-3-7-24-25(23)32(19-28(24)12-13-28)18-20-5-4-16-30-17-20/h3-11,16-17H,2,12-15,18-19H2,1H3,(H,31,33)
InChIKeyDIZZPZRATYECLP-UHFFFAOYSA-N
MW467.57 g/mol
LogP4.73
Rot. Bonds7

About ethyl 4-[1-[[1-(pyridin-3-ylmethyl)spiro[2H-indole-3,1'-cyclopropane]-7-carbonyl]amino]cyclopropyl]benzoate

ethyl 4-[1-[[1-(pyridin-3-ylmethyl)spiro[2H-indole-3,1'-cyclopropane]-7-carbonyl]amino]cyclopropyl]benzoate (PubChem CID 121383712) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is ethyl 4-[1-[[1-(pyridin-3-ylmethyl)spiro[2H-indole-3,1'-cyclopropane]-7-carbonyl]amino]cyclopropyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[1-[[1-(pyridin-3-ylmethyl)spiro[2H-indole-3,1'-cyclopropane]-7-carbonyl]amino]cyclopropyl]benzoate
PubChem CID121383712
Molecular FormulaC29H29N3O3
Molecular Weight467.57 g/mol
Exact Mass467.22
IUPAC Nameethyl 4-[1-[[1-(pyridin-3-ylmethyl)spiro[2H-indole-3,1'-cyclopropane]-7-carbonyl]amino]cyclopropyl]benzoate
SMILESCCOC(=O)c1ccc(C2(NC(=O)c3cccc4c3N(Cc3cccnc3)CC43CC3)CC2)cc1
InChIInChI=1S/C29H29N3O3/c1-2-35-27(34)21-8-10-22(11-9-21)29(14-15-29)31-26(33)23-6-3-7-24-25(23)32(19-28(24)12-13-28)18-20-5-4-16-30-17-20/h3-11,16-17H,2,12-15,18-19H2,1H3,(H,31,33)
InChIKeyDIZZPZRATYECLP-UHFFFAOYSA-N
XLogP4.73
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[1-[[1-(pyridin-3-ylmethyl)spiro[2H-indole-3,1'-cyclopropane]-7-carbonyl]amino]cyclopropyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[[1-(pyridin-3-ylmethyl)spiro[2H-indole-3,1'-cyclopropane]-7-carbonyl]amino]cyclopropyl]benzoate?
The IUPAC name of ethyl 4-[1-[[1-(pyridin-3-ylmethyl)spiro[2H-indole-3,1'-cyclopropane]-7-carbonyl]amino]cyclopropyl]benzoate (CID 121383712) is ethyl 4-[1-[[1-(pyridin-3-ylmethyl)spiro[2H-indole-3,1'-cyclopropane]-7-carbonyl]amino]cyclopropyl]benzoate.
What is the SMILES notation for ethyl 4-[1-[[1-(pyridin-3-ylmethyl)spiro[2H-indole-3,1'-cyclopropane]-7-carbonyl]amino]cyclopropyl]benzoate?
The canonical SMILES for ethyl 4-[1-[[1-(pyridin-3-ylmethyl)spiro[2H-indole-3,1'-cyclopropane]-7-carbonyl]amino]cyclopropyl]benzoate is CCOC(=O)c1ccc(C2(NC(=O)c3cccc4c3N(Cc3cccnc3)CC43CC3)CC2)cc1.
What is the InChIKey of ethyl 4-[1-[[1-(pyridin-3-ylmethyl)spiro[2H-indole-3,1'-cyclopropane]-7-carbonyl]amino]cyclopropyl]benzoate?
The InChIKey is DIZZPZRATYECLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3/c1-2-35-27(34)21-8-10-22(11-9-21)29(14-15-29)31-26(33)23-6-3-7-24-25(23)32(19-28(24)12-13-28)18-20-5-4-16-30-17-20/h3-11,16-17H,2,12-15,18-19H2,1H3,(H,31,33).
What are the key properties of ethyl 4-[1-[[1-(pyridin-3-ylmethyl)spiro[2H-indole-3,1'-cyclopropane]-7-carbonyl]amino]cyclopropyl]benzoate?
ethyl 4-[1-[[1-(pyridin-3-ylmethyl)spiro[2H-indole-3,1'-cyclopropane]-7-carbonyl]amino]cyclopropyl]benzoate has a molecular weight of 467.57 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[[1-(pyridin-3-ylmethyl)spiro[2H-indole-3,1'-cyclopropane]-7-carbonyl]amino]cyclopropyl]benzoate is sourced from PubChem (CID 121383712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).