(3',3'-dimethylspiro[benzo[f]chromene-3,2'-indole]-1'-yl)methyl 3-(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)propanoate

C47H41N3O4 — CID 101336818

IUPAC(3',3'-dimethylspiro[benzo[f]chromene-3,2'-indole]-1'-yl)methyl 3-(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)propanoate
SMILESCC1(C)c2ccccc2N(COC(=O)CCN2c3ccccc3C(C)(C)C23C=Nc2c(ccc4ccccc24)O3)C12C=Cc1c(ccc3ccccc13)O2
InChIInChI=1S/C47H41N3O4/c1-44(2)37-18-10-12-20-39(37)50(46(44)27-25-35-33-15-7-5-13-31(33)21-23-40(35)53-46)30-52-42(51)26-28-49-38-19-11-9-17-36(38)45(3,4)47(49)29-48-43-34-16-8-6-14-32(34)22-24-41(43)54-47/h5-25,27,29H,26,28,30H2,1-4H3
InChIKeyFXWNULZQDDAQTQ-UHFFFAOYSA-N
MW711.86 g/mol
LogP10.07
Rot. Bonds5

About (3',3'-dimethylspiro[benzo[f]chromene-3,2'-indole]-1'-yl)methyl 3-(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)propanoate

(3',3'-dimethylspiro[benzo[f]chromene-3,2'-indole]-1'-yl)methyl 3-(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)propanoate (PubChem CID 101336818) has the molecular formula C47H41N3O4 and a molecular weight of 711.86 g/mol. Its IUPAC name is (3',3'-dimethylspiro[benzo[f]chromene-3,2'-indole]-1'-yl)methyl 3-(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)propanoate.

Molecular Properties

Compound Name(3',3'-dimethylspiro[benzo[f]chromene-3,2'-indole]-1'-yl)methyl 3-(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)propanoate
PubChem CID101336818
Molecular FormulaC47H41N3O4
Molecular Weight711.86 g/mol
Exact Mass711.31
IUPAC Name(3',3'-dimethylspiro[benzo[f]chromene-3,2'-indole]-1'-yl)methyl 3-(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)propanoate
SMILESCC1(C)c2ccccc2N(COC(=O)CCN2c3ccccc3C(C)(C)C23C=Nc2c(ccc4ccccc24)O3)C12C=Cc1c(ccc3ccccc13)O2
InChIInChI=1S/C47H41N3O4/c1-44(2)37-18-10-12-20-39(37)50(46(44)27-25-35-33-15-7-5-13-31(33)21-23-40(35)53-46)30-52-42(51)26-28-49-38-19-11-9-17-36(38)45(3,4)47(49)29-48-43-34-16-8-6-14-32(34)22-24-41(43)54-47/h5-25,27,29H,26,28,30H2,1-4H3
InChIKeyFXWNULZQDDAQTQ-UHFFFAOYSA-N
XLogP10.07
TPSA63.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.86
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)ethyl 2-methylprop-2-enoate
CID 14618270
(2R)-1-hexadecyl-3,3-dimethylspiro[indole-2,3'-naphtho[2,3-f][1,4]benzoxazine]
CID 98326474
1-O-ethyl 4-O-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) butanedioate
CID 58309304
1,3,3-trimethylspiro[indole-2,2'-naphtho[2,1-f]chromene]
CID 19084395
2-(3',3'-dimethylspiro[benzo[f]chromene-3,2'-indole]-1'-yl)nonadecanoic acid
CID 71216292
(2R)-1,3,3-trimethylspiro[indole-2,3'-naphtho[2,3-f][1,4]benzoxazine]
CID 2246263
methyl 1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-8-carboxylate
CID 58338888
3-(1,1-dimethylspiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine]-3-yl)propane-1-sulfonic acid
CID 58852825
1',3',3'-trimethylspiro[benzo[f]chromene-3,2'-benzo[f]indole]
CID 3740164
6'-(bromomethyl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
CID 44540727
3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propane-1-sulfonic acid;bis(4-(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)butane-1-sulfonic acid);bis(1-(2-methylbutan-2-yl)-4-[4-(2-methylbutan-2-yl)phenyl]iodanuidylbenzene);triphenylsulfanium
CID 162033834
(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) octadecanoate
CID 58912271

Frequently Asked Questions

What is the IUPAC name of (3',3'-dimethylspiro[benzo[f]chromene-3,2'-indole]-1'-yl)methyl 3-(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)propanoate?
The IUPAC name of (3',3'-dimethylspiro[benzo[f]chromene-3,2'-indole]-1'-yl)methyl 3-(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)propanoate (CID 101336818) is (3',3'-dimethylspiro[benzo[f]chromene-3,2'-indole]-1'-yl)methyl 3-(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)propanoate.
What is the SMILES notation for (3',3'-dimethylspiro[benzo[f]chromene-3,2'-indole]-1'-yl)methyl 3-(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)propanoate?
The canonical SMILES for (3',3'-dimethylspiro[benzo[f]chromene-3,2'-indole]-1'-yl)methyl 3-(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)propanoate is CC1(C)c2ccccc2N(COC(=O)CCN2c3ccccc3C(C)(C)C23C=Nc2c(ccc4ccccc24)O3)C12C=Cc1c(ccc3ccccc13)O2.
What is the InChIKey of (3',3'-dimethylspiro[benzo[f]chromene-3,2'-indole]-1'-yl)methyl 3-(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)propanoate?
The InChIKey is FXWNULZQDDAQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H41N3O4/c1-44(2)37-18-10-12-20-39(37)50(46(44)27-25-35-33-15-7-5-13-31(33)21-23-40(35)53-46)30-52-42(51)26-28-49-38-19-11-9-17-36(38)45(3,4)47(49)29-48-43-34-16-8-6-14-32(34)22-24-41(43)54-47/h5-25,27,29H,26,28,30H2,1-4H3.
What are the key properties of (3',3'-dimethylspiro[benzo[f]chromene-3,2'-indole]-1'-yl)methyl 3-(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)propanoate?
(3',3'-dimethylspiro[benzo[f]chromene-3,2'-indole]-1'-yl)methyl 3-(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)propanoate has a molecular weight of 711.86 g/mol, XLogP of 10.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3',3'-dimethylspiro[benzo[f]chromene-3,2'-indole]-1'-yl)methyl 3-(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)propanoate is sourced from PubChem (CID 101336818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).