1'-[(5-chloro-1-pent-4-ynylindol-2-yl)methyl]-N-(3-hydroxycyclobutyl)-2'-oxospiro[azetidine-3,3'-indole]-1-carboxamide

C29H29ClN4O3 — CID 134286997

IUPAC1'-[(5-chloro-1-pent-4-ynylindol-2-yl)methyl]-N-(3-hydroxycyclobutyl)-2'-oxospiro[azetidine-3,3'-indole]-1-carboxamide
SMILESC#CCCCn1c(CN2C(=O)C3(CN(C(=O)NC4CC(O)C4)C3)c3ccccc32)cc2cc(Cl)ccc21
InChIInChI=1S/C29H29ClN4O3/c1-2-3-6-11-33-22(13-19-12-20(30)9-10-25(19)33)16-34-26-8-5-4-7-24(26)29(27(34)36)17-32(18-29)28(37)31-21-14-23(35)15-21/h1,4-5,7-10,12-13,21,23,35H,3,6,11,14-18H2,(H,31,37)
InChIKeyKNVFLPCGFNQDOC-UHFFFAOYSA-N
MW517.03 g/mol
LogP4.04
Rot. Bonds6

About 1'-[(5-chloro-1-pent-4-ynylindol-2-yl)methyl]-N-(3-hydroxycyclobutyl)-2'-oxospiro[azetidine-3,3'-indole]-1-carboxamide

1'-[(5-chloro-1-pent-4-ynylindol-2-yl)methyl]-N-(3-hydroxycyclobutyl)-2'-oxospiro[azetidine-3,3'-indole]-1-carboxamide (PubChem CID 134286997) has the molecular formula C29H29ClN4O3 and a molecular weight of 517.03 g/mol. Its IUPAC name is 1'-[(5-chloro-1-pent-4-ynylindol-2-yl)methyl]-N-(3-hydroxycyclobutyl)-2'-oxospiro[azetidine-3,3'-indole]-1-carboxamide.

Molecular Properties

Compound Name1'-[(5-chloro-1-pent-4-ynylindol-2-yl)methyl]-N-(3-hydroxycyclobutyl)-2'-oxospiro[azetidine-3,3'-indole]-1-carboxamide
PubChem CID134286997
Molecular FormulaC29H29ClN4O3
Molecular Weight517.03 g/mol
Exact Mass516.19
IUPAC Name1'-[(5-chloro-1-pent-4-ynylindol-2-yl)methyl]-N-(3-hydroxycyclobutyl)-2'-oxospiro[azetidine-3,3'-indole]-1-carboxamide
SMILESC#CCCCn1c(CN2C(=O)C3(CN(C(=O)NC4CC(O)C4)C3)c3ccccc32)cc2cc(Cl)ccc21
InChIInChI=1S/C29H29ClN4O3/c1-2-3-6-11-33-22(13-19-12-20(30)9-10-25(19)33)16-34-26-8-5-4-7-24(26)29(27(34)36)17-32(18-29)28(37)31-21-14-23(35)15-21/h1,4-5,7-10,12-13,21,23,35H,3,6,11,14-18H2,(H,31,37)
InChIKeyKNVFLPCGFNQDOC-UHFFFAOYSA-N
XLogP4.04
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.03
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[5-chloro-2-[[1-(2-methylpropanoyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]indol-1-yl]butanenitrile
CID 144607605
1'-[[5-chloro-1-(3-methylsulfanylpropyl)indol-2-yl]methyl]-2'-oxo-N-propan-2-ylspiro[azetidine-3,3'-indole]-1-carboxamide
CID 134286956
1'-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(3-methylbutanoyl)spiro[azetidine-3,3'-indole]-2'-one
CID 153234877
1'-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(4-morpholin-4-ylbutanoyl)spiro[azetidine-3,3'-indole]-2'-one
CID 161402820
tert-butyl 1'-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate
CID 90131535
1-acetyl-1'-[[5-chloro-1-(3-methylsulfanylpropyl)indol-2-yl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one
CID 129225315
1-[(1-butyl-5-chloroindol-2-yl)methyl]-3-ethyl-3-(2-methylpropyl)indol-2-one
CID 134286965
1'-[[5-chloro-1-(3-methylsulfinylpropyl)indol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one
CID 86294229
4-[3-[5-chloro-2-[(2'-oxospiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]indol-1-yl]propylsulfonyl]piperazine-1-carboxylic acid
CID 118915051
1'-[[5-chloro-1-(4-methylsulfonylbutyl)indol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one
CID 86293481
4'-chloro-1'-[[5-chloro-1-[3-(2-hydroxyethylamino)propyl]indol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one
CID 86291736
1'-[[5-chloro-1-[2-(1,1-dioxothietan-3-yl)ethyl]indol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one
CID 86294423

Frequently Asked Questions

What is the IUPAC name of 1'-[(5-chloro-1-pent-4-ynylindol-2-yl)methyl]-N-(3-hydroxycyclobutyl)-2'-oxospiro[azetidine-3,3'-indole]-1-carboxamide?
The IUPAC name of 1'-[(5-chloro-1-pent-4-ynylindol-2-yl)methyl]-N-(3-hydroxycyclobutyl)-2'-oxospiro[azetidine-3,3'-indole]-1-carboxamide (CID 134286997) is 1'-[(5-chloro-1-pent-4-ynylindol-2-yl)methyl]-N-(3-hydroxycyclobutyl)-2'-oxospiro[azetidine-3,3'-indole]-1-carboxamide.
What is the SMILES notation for 1'-[(5-chloro-1-pent-4-ynylindol-2-yl)methyl]-N-(3-hydroxycyclobutyl)-2'-oxospiro[azetidine-3,3'-indole]-1-carboxamide?
The canonical SMILES for 1'-[(5-chloro-1-pent-4-ynylindol-2-yl)methyl]-N-(3-hydroxycyclobutyl)-2'-oxospiro[azetidine-3,3'-indole]-1-carboxamide is C#CCCCn1c(CN2C(=O)C3(CN(C(=O)NC4CC(O)C4)C3)c3ccccc32)cc2cc(Cl)ccc21.
What is the InChIKey of 1'-[(5-chloro-1-pent-4-ynylindol-2-yl)methyl]-N-(3-hydroxycyclobutyl)-2'-oxospiro[azetidine-3,3'-indole]-1-carboxamide?
The InChIKey is KNVFLPCGFNQDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O3/c1-2-3-6-11-33-22(13-19-12-20(30)9-10-25(19)33)16-34-26-8-5-4-7-24(26)29(27(34)36)17-32(18-29)28(37)31-21-14-23(35)15-21/h1,4-5,7-10,12-13,21,23,35H,3,6,11,14-18H2,(H,31,37).
What are the key properties of 1'-[(5-chloro-1-pent-4-ynylindol-2-yl)methyl]-N-(3-hydroxycyclobutyl)-2'-oxospiro[azetidine-3,3'-indole]-1-carboxamide?
1'-[(5-chloro-1-pent-4-ynylindol-2-yl)methyl]-N-(3-hydroxycyclobutyl)-2'-oxospiro[azetidine-3,3'-indole]-1-carboxamide has a molecular weight of 517.03 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(5-chloro-1-pent-4-ynylindol-2-yl)methyl]-N-(3-hydroxycyclobutyl)-2'-oxospiro[azetidine-3,3'-indole]-1-carboxamide is sourced from PubChem (CID 134286997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).