(3R)-6-(2,3-dihydroindol-1-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-5'-carboxylic acid

C31H27N3O3 — CID 139051882

IUPAC(3R)-6-(2,3-dihydroindol-1-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-5'-carboxylic acid
SMILESCN1c2ccc(C(=O)O)cc2C(C)(C)[C@@]12C=Nc1c(cc(N3CCc4ccccc43)c3ccccc13)O2
InChIInChI=1S/C31H27N3O3/c1-30(2)23-16-20(29(35)36)12-13-25(23)33(3)31(30)18-32-28-22-10-6-5-9-21(22)26(17-27(28)37-31)34-15-14-19-8-4-7-11-24(19)34/h4-13,16-18H,14-15H2,1-3H3,(H,35,36)/t31-/m0/s1
InChIKeyQXCDQUFEVJQRGH-HKBQPEDESA-N
MW489.58 g/mol
LogP6.45
Rot. Bonds2

About (3R)-6-(2,3-dihydroindol-1-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-5'-carboxylic acid

(3R)-6-(2,3-dihydroindol-1-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-5'-carboxylic acid (PubChem CID 139051882) has the molecular formula C31H27N3O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is (3R)-6-(2,3-dihydroindol-1-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-5'-carboxylic acid.

Molecular Properties

Compound Name(3R)-6-(2,3-dihydroindol-1-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-5'-carboxylic acid
PubChem CID139051882
Molecular FormulaC31H27N3O3
Molecular Weight489.58 g/mol
Exact Mass489.21
IUPAC Name(3R)-6-(2,3-dihydroindol-1-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-5'-carboxylic acid
SMILESCN1c2ccc(C(=O)O)cc2C(C)(C)[C@@]12C=Nc1c(cc(N3CCc4ccccc43)c3ccccc13)O2
InChIInChI=1S/C31H27N3O3/c1-30(2)23-16-20(29(35)36)12-13-25(23)33(3)31(30)18-32-28-22-10-6-5-9-21(22)26(17-27(28)37-31)34-15-14-19-8-4-7-11-24(19)34/h4-13,16-18H,14-15H2,1-3H3,(H,35,36)/t31-/m0/s1
InChIKeyQXCDQUFEVJQRGH-HKBQPEDESA-N
XLogP6.45
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(2,3-dihydroindol-1-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-pyrrolo[2,3-b]pyridine]
CID 14228351
(3R)-1',3',3'-trimethyl-6-(4-phenylpiperazin-1-yl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]
CID 139067595
5'-methoxy-1',3',3'-trimethyl-6-piperidin-1-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
CID 14228339
(2S)-5-methoxy-1,3,3-trimethylspiro[indole-2,3'-pyrido[3,2-f][1,4]benzoxazine]
CID 1206759
1',3',3'-trimethyl-8-piperidin-1-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
CID 18622933
(6-cyano-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-5'-yl) 2-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]acetate
CID 58912254
3-amino-4-(3,4-dihydro-2H-quinolin-1-yl)benzoic acid
CID 60989495
phenyl-(1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-yl)methanone
CID 165164710
1,1,3-trimethylspiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine]
CID 23238742
6'-(bromomethyl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
CID 44540727
methyl 4-amino-3-(2,3-dihydroindol-1-yl)benzoate
CID 82785876
1-[4-(3,4-dihydro-2H-quinolin-1-yl)-3-fluorophenyl]ethanone
CID 29275006

Frequently Asked Questions

What is the IUPAC name of (3R)-6-(2,3-dihydroindol-1-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-5'-carboxylic acid?
The IUPAC name of (3R)-6-(2,3-dihydroindol-1-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-5'-carboxylic acid (CID 139051882) is (3R)-6-(2,3-dihydroindol-1-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-5'-carboxylic acid.
What is the SMILES notation for (3R)-6-(2,3-dihydroindol-1-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-5'-carboxylic acid?
The canonical SMILES for (3R)-6-(2,3-dihydroindol-1-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-5'-carboxylic acid is CN1c2ccc(C(=O)O)cc2C(C)(C)[C@@]12C=Nc1c(cc(N3CCc4ccccc43)c3ccccc13)O2.
What is the InChIKey of (3R)-6-(2,3-dihydroindol-1-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-5'-carboxylic acid?
The InChIKey is QXCDQUFEVJQRGH-HKBQPEDESA-N. The full InChI is InChI=1S/C31H27N3O3/c1-30(2)23-16-20(29(35)36)12-13-25(23)33(3)31(30)18-32-28-22-10-6-5-9-21(22)26(17-27(28)37-31)34-15-14-19-8-4-7-11-24(19)34/h4-13,16-18H,14-15H2,1-3H3,(H,35,36)/t31-/m0/s1.
What are the key properties of (3R)-6-(2,3-dihydroindol-1-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-5'-carboxylic acid?
(3R)-6-(2,3-dihydroindol-1-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-5'-carboxylic acid has a molecular weight of 489.58 g/mol, XLogP of 6.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-(2,3-dihydroindol-1-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-5'-carboxylic acid is sourced from PubChem (CID 139051882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).