4-[2-hydroxy-3-[[2-methyl-1-[6-[2-(2H-tetrazol-5-yl)ethyl]-1H-indol-3-yl]propan-2-yl]amino]propoxy]spiro[1H-indole-3,1'-cyclopentane]-2-one

C30H37N7O3 — CID 20806622

IUPAC4-[2-hydroxy-3-[[2-methyl-1-[6-[2-(2H-tetrazol-5-yl)ethyl]-1H-indol-3-yl]propan-2-yl]amino]propoxy]spiro[1H-indole-3,1'-cyclopentane]-2-one
SMILESCC(C)(Cc1c[nH]c2cc(CCc3nn[nH]n3)ccc12)NCC(O)COc1cccc2c1C1(CCCC1)C(=O)N2
InChIInChI=1S/C30H37N7O3/c1-29(2,15-20-16-31-24-14-19(8-10-22(20)24)9-11-26-34-36-37-35-26)32-17-21(38)18-40-25-7-5-6-23-27(25)30(28(39)33-23)12-3-4-13-30/h5-8,10,14,16,21,31-32,38H,3-4,9,11-13,15,17-18H2,1-2H3,(H,33,39)(H,34,35,36,37)
InChIKeyNFLYIAUGCOCQOD-UHFFFAOYSA-N
MW543.67 g/mol
LogP3.58
Rot. Bonds11

About 4-[2-hydroxy-3-[[2-methyl-1-[6-[2-(2H-tetrazol-5-yl)ethyl]-1H-indol-3-yl]propan-2-yl]amino]propoxy]spiro[1H-indole-3,1'-cyclopentane]-2-one

4-[2-hydroxy-3-[[2-methyl-1-[6-[2-(2H-tetrazol-5-yl)ethyl]-1H-indol-3-yl]propan-2-yl]amino]propoxy]spiro[1H-indole-3,1'-cyclopentane]-2-one (PubChem CID 20806622) has the molecular formula C30H37N7O3 and a molecular weight of 543.67 g/mol. Its IUPAC name is 4-[2-hydroxy-3-[[2-methyl-1-[6-[2-(2H-tetrazol-5-yl)ethyl]-1H-indol-3-yl]propan-2-yl]amino]propoxy]spiro[1H-indole-3,1'-cyclopentane]-2-one.

Molecular Properties

Compound Name4-[2-hydroxy-3-[[2-methyl-1-[6-[2-(2H-tetrazol-5-yl)ethyl]-1H-indol-3-yl]propan-2-yl]amino]propoxy]spiro[1H-indole-3,1'-cyclopentane]-2-one
PubChem CID20806622
Molecular FormulaC30H37N7O3
Molecular Weight543.67 g/mol
Exact Mass543.30
IUPAC Name4-[2-hydroxy-3-[[2-methyl-1-[6-[2-(2H-tetrazol-5-yl)ethyl]-1H-indol-3-yl]propan-2-yl]amino]propoxy]spiro[1H-indole-3,1'-cyclopentane]-2-one
SMILESCC(C)(Cc1c[nH]c2cc(CCc3nn[nH]n3)ccc12)NCC(O)COc1cccc2c1C1(CCCC1)C(=O)N2
InChIInChI=1S/C30H37N7O3/c1-29(2,15-20-16-31-24-14-19(8-10-22(20)24)9-11-26-34-36-37-35-26)32-17-21(38)18-40-25-7-5-6-23-27(25)30(28(39)33-23)12-3-4-13-30/h5-8,10,14,16,21,31-32,38H,3-4,9,11-13,15,17-18H2,1-2H3,(H,33,39)(H,34,35,36,37)
InChIKeyNFLYIAUGCOCQOD-UHFFFAOYSA-N
XLogP3.58
TPSA140.84 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.67
LogP ≤ 53.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 4-[2-hydroxy-3-[[2-methyl-1-[6-[2-(2H-tetrazol-5-yl)ethyl]-1H-indol-3-yl]propan-2-yl]amino]propoxy]spiro[1H-indole-3,1'-cyclopentane]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-[[2-methyl-1-[6-[2-(2H-tetrazol-5-yl)ethyl]-1H-indol-3-yl]propan-2-yl]amino]propoxy]spiro[1H-indole-3,1'-cyclopentane]-2-one?
The IUPAC name of 4-[2-hydroxy-3-[[2-methyl-1-[6-[2-(2H-tetrazol-5-yl)ethyl]-1H-indol-3-yl]propan-2-yl]amino]propoxy]spiro[1H-indole-3,1'-cyclopentane]-2-one (CID 20806622) is 4-[2-hydroxy-3-[[2-methyl-1-[6-[2-(2H-tetrazol-5-yl)ethyl]-1H-indol-3-yl]propan-2-yl]amino]propoxy]spiro[1H-indole-3,1'-cyclopentane]-2-one.
What is the SMILES notation for 4-[2-hydroxy-3-[[2-methyl-1-[6-[2-(2H-tetrazol-5-yl)ethyl]-1H-indol-3-yl]propan-2-yl]amino]propoxy]spiro[1H-indole-3,1'-cyclopentane]-2-one?
The canonical SMILES for 4-[2-hydroxy-3-[[2-methyl-1-[6-[2-(2H-tetrazol-5-yl)ethyl]-1H-indol-3-yl]propan-2-yl]amino]propoxy]spiro[1H-indole-3,1'-cyclopentane]-2-one is CC(C)(Cc1c[nH]c2cc(CCc3nn[nH]n3)ccc12)NCC(O)COc1cccc2c1C1(CCCC1)C(=O)N2.
What is the InChIKey of 4-[2-hydroxy-3-[[2-methyl-1-[6-[2-(2H-tetrazol-5-yl)ethyl]-1H-indol-3-yl]propan-2-yl]amino]propoxy]spiro[1H-indole-3,1'-cyclopentane]-2-one?
The InChIKey is NFLYIAUGCOCQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O3/c1-29(2,15-20-16-31-24-14-19(8-10-22(20)24)9-11-26-34-36-37-35-26)32-17-21(38)18-40-25-7-5-6-23-27(25)30(28(39)33-23)12-3-4-13-30/h5-8,10,14,16,21,31-32,38H,3-4,9,11-13,15,17-18H2,1-2H3,(H,33,39)(H,34,35,36,37).
What are the key properties of 4-[2-hydroxy-3-[[2-methyl-1-[6-[2-(2H-tetrazol-5-yl)ethyl]-1H-indol-3-yl]propan-2-yl]amino]propoxy]spiro[1H-indole-3,1'-cyclopentane]-2-one?
4-[2-hydroxy-3-[[2-methyl-1-[6-[2-(2H-tetrazol-5-yl)ethyl]-1H-indol-3-yl]propan-2-yl]amino]propoxy]spiro[1H-indole-3,1'-cyclopentane]-2-one has a molecular weight of 543.67 g/mol, XLogP of 3.58, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-[[2-methyl-1-[6-[2-(2H-tetrazol-5-yl)ethyl]-1H-indol-3-yl]propan-2-yl]amino]propoxy]spiro[1H-indole-3,1'-cyclopentane]-2-one is sourced from PubChem (CID 20806622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).