2-amino-1'-(3-methylbutyl)-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile

C22H23N3O3 — CID 23475399

IUPAC2-amino-1'-(3-methylbutyl)-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile
SMILESCC(C)CCN1C(=O)C2(C(C#N)=C(N)OC3=C2C(=O)CCC3)c2ccccc21
InChIInChI=1S/C22H23N3O3/c1-13(2)10-11-25-16-7-4-3-6-14(16)22(21(25)27)15(12-23)20(24)28-18-9-5-8-17(26)19(18)22/h3-4,6-7,13H,5,8-11,24H2,1-2H3
InChIKeyIWBNEPVWQUGQPX-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.05
Rot. Bonds3

About 2-amino-1'-(3-methylbutyl)-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile

2-amino-1'-(3-methylbutyl)-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile (PubChem CID 23475399) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 2-amino-1'-(3-methylbutyl)-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1'-(3-methylbutyl)-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile
PubChem CID23475399
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name2-amino-1'-(3-methylbutyl)-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile
SMILESCC(C)CCN1C(=O)C2(C(C#N)=C(N)OC3=C2C(=O)CCC3)c2ccccc21
InChIInChI=1S/C22H23N3O3/c1-13(2)10-11-25-16-7-4-3-6-14(16)22(21(25)27)15(12-23)20(24)28-18-9-5-8-17(26)19(18)22/h3-4,6-7,13H,5,8-11,24H2,1-2H3
InChIKeyIWBNEPVWQUGQPX-UHFFFAOYSA-N
XLogP3.05
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-2-amino-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile
CID 704946
methyl 2-[1-[(2-amino-3-cyano-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-1'-yl)methyl]-3-oxopiperazin-2-yl]acetate
CID 17324631
ethyl (4S)-2-amino-1'-(2-methylpropyl)-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate
CID 41281698
2-[(4R)-2-amino-3-cyano-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-1'-yl]acetic acid
CID 27308423
2-amino-7,7-dimethyl-1'-(morpholin-4-ylmethyl)-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile
CID 660924
(4R)-2-amino-1'-[(4-fluorophenyl)methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile
CID 27308428
ethyl (4R)-2-amino-1'-(2-ethoxy-2-oxoethyl)-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate
CID 1418012
2'-amino-6-ethyl-9,11,11-trimethyl-2,5'-dioxo-9-phenylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,4'-7,8-dihydro-6H-chromene]-3'-carbonitrile
CID 4889879
(3R)-2'-amino-2,4-dioxo-1-prop-2-enylspiro[6,7-dihydro-5H-indole-3,4'-chromene]-3'-carbonitrile
CID 7266507
ethyl (4S,7R)-2-amino-7-(furan-2-yl)-1'-(3-methylbutyl)-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate
CID 29111843
2-amino-7-methyl-1'-(2-methylpropyl)-2',5-dioxospiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carbonitrile
CID 18886471
methyl 2-[(4R,7R)-2-amino-3-cyano-7-(furan-2-yl)-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-1'-yl]acetate
CID 1044572

Frequently Asked Questions

What is the IUPAC name of 2-amino-1'-(3-methylbutyl)-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile?
The IUPAC name of 2-amino-1'-(3-methylbutyl)-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile (CID 23475399) is 2-amino-1'-(3-methylbutyl)-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile.
What is the SMILES notation for 2-amino-1'-(3-methylbutyl)-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile?
The canonical SMILES for 2-amino-1'-(3-methylbutyl)-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile is CC(C)CCN1C(=O)C2(C(C#N)=C(N)OC3=C2C(=O)CCC3)c2ccccc21.
What is the InChIKey of 2-amino-1'-(3-methylbutyl)-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile?
The InChIKey is IWBNEPVWQUGQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-13(2)10-11-25-16-7-4-3-6-14(16)22(21(25)27)15(12-23)20(24)28-18-9-5-8-17(26)19(18)22/h3-4,6-7,13H,5,8-11,24H2,1-2H3.
What are the key properties of 2-amino-1'-(3-methylbutyl)-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile?
2-amino-1'-(3-methylbutyl)-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile has a molecular weight of 377.44 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1'-(3-methylbutyl)-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile is sourced from PubChem (CID 23475399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).