tert-butyl 2-[[3-(3-cyanophenyl)-1-(oxan-4-yl)indol-6-yl]methylcarbamoyl]-7-azaspiro[3.5]nonane-7-carboxylate

C35H42N4O4 — CID 178117158

IUPACtert-butyl 2-[[3-(3-cyanophenyl)-1-(oxan-4-yl)indol-6-yl]methylcarbamoyl]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(C(=O)NCc1ccc3c(-c4cccc(C#N)c4)cn(C4CCOCC4)c3c1)C2
InChIInChI=1S/C35H42N4O4/c1-34(2,3)43-33(41)38-13-11-35(12-14-38)19-27(20-35)32(40)37-22-25-7-8-29-30(26-6-4-5-24(17-26)21-36)23-39(31(29)18-25)28-9-15-42-16-10-28/h4-8,17-18,23,27-28H,9-16,19-20,22H2,1-3H3,(H,37,40)
InChIKeyIAIUYUQWFJRYBB-UHFFFAOYSA-N
MW582.75 g/mol
LogP6.57
Rot. Bonds5

About tert-butyl 2-[[3-(3-cyanophenyl)-1-(oxan-4-yl)indol-6-yl]methylcarbamoyl]-7-azaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-[[3-(3-cyanophenyl)-1-(oxan-4-yl)indol-6-yl]methylcarbamoyl]-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 178117158) has the molecular formula C35H42N4O4 and a molecular weight of 582.75 g/mol. Its IUPAC name is tert-butyl 2-[[3-(3-cyanophenyl)-1-(oxan-4-yl)indol-6-yl]methylcarbamoyl]-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[3-(3-cyanophenyl)-1-(oxan-4-yl)indol-6-yl]methylcarbamoyl]-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID178117158
Molecular FormulaC35H42N4O4
Molecular Weight582.75 g/mol
Exact Mass582.32
IUPAC Nametert-butyl 2-[[3-(3-cyanophenyl)-1-(oxan-4-yl)indol-6-yl]methylcarbamoyl]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(C(=O)NCc1ccc3c(-c4cccc(C#N)c4)cn(C4CCOCC4)c3c1)C2
InChIInChI=1S/C35H42N4O4/c1-34(2,3)43-33(41)38-13-11-35(12-14-38)19-27(20-35)32(40)37-22-25-7-8-29-30(26-6-4-5-24(17-26)21-36)23-39(31(29)18-25)28-9-15-42-16-10-28/h4-8,17-18,23,27-28H,9-16,19-20,22H2,1-3H3,(H,37,40)
InChIKeyIAIUYUQWFJRYBB-UHFFFAOYSA-N
XLogP6.57
TPSA96.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.75
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-[[3-(3-carbamothioylphenyl)-7-chloro-1-(oxan-4-yl)indol-6-yl]methylcarbamoyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 178117320
N-[[3-[3-(aziridin-2-yl)phenyl]-1-(oxan-4-yl)indol-6-yl]methyl]acetamide
CID 178117156
tert-butyl 2-[4-(3-cyanophenyl)phenyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 146471172
ethane;methyl 7-chloro-3-(3-cyanophenyl)-1-(oxan-4-yl)indole-6-carboxylate
CID 178117293
3-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]methyl]benzoic acid
CID 172875964
tert-butyl (3R)-3-[(4-cyanophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 94044438
tert-butyl 2-[[6-(3-cyanophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]-7-azaspiro[3.5]nonane-7-carboxylate
CID 66748173
N-[[3-(3-carbamoylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]azetidine-3-carboxamide
CID 138630513
N-[(3-cyanophenyl)methyl]cyclopentanecarboxamide
CID 47161592
6-[6-(hydroxymethyl)-1-(oxan-4-yl)indol-3-yl]pyridine-2-carbonitrile
CID 178117203
N-[(3-methylphenyl)methyl]oxane-4-carboxamide
CID 30797255
tert-butyl 4-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 51218821

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-(3-cyanophenyl)-1-(oxan-4-yl)indol-6-yl]methylcarbamoyl]-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of tert-butyl 2-[[3-(3-cyanophenyl)-1-(oxan-4-yl)indol-6-yl]methylcarbamoyl]-7-azaspiro[3.5]nonane-7-carboxylate (CID 178117158) is tert-butyl 2-[[3-(3-cyanophenyl)-1-(oxan-4-yl)indol-6-yl]methylcarbamoyl]-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[[3-(3-cyanophenyl)-1-(oxan-4-yl)indol-6-yl]methylcarbamoyl]-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 2-[[3-(3-cyanophenyl)-1-(oxan-4-yl)indol-6-yl]methylcarbamoyl]-7-azaspiro[3.5]nonane-7-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CC(C(=O)NCc1ccc3c(-c4cccc(C#N)c4)cn(C4CCOCC4)c3c1)C2.
What is the InChIKey of tert-butyl 2-[[3-(3-cyanophenyl)-1-(oxan-4-yl)indol-6-yl]methylcarbamoyl]-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is IAIUYUQWFJRYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N4O4/c1-34(2,3)43-33(41)38-13-11-35(12-14-38)19-27(20-35)32(40)37-22-25-7-8-29-30(26-6-4-5-24(17-26)21-36)23-39(31(29)18-25)28-9-15-42-16-10-28/h4-8,17-18,23,27-28H,9-16,19-20,22H2,1-3H3,(H,37,40).
What are the key properties of tert-butyl 2-[[3-(3-cyanophenyl)-1-(oxan-4-yl)indol-6-yl]methylcarbamoyl]-7-azaspiro[3.5]nonane-7-carboxylate?
tert-butyl 2-[[3-(3-cyanophenyl)-1-(oxan-4-yl)indol-6-yl]methylcarbamoyl]-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 582.75 g/mol, XLogP of 6.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-(3-cyanophenyl)-1-(oxan-4-yl)indol-6-yl]methylcarbamoyl]-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 178117158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).