(13R)-1'-ethylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,3'-indole]-2'-one

C30H21NO2 — CID 42583446

IUPAC(13R)-1'-ethylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,3'-indole]-2'-one
SMILESCCN1C(=O)[C@]2(c3ccccc31)c1ccc3ccccc3c1Oc1ccc3ccccc3c12
InChIInChI=1S/C30H21NO2/c1-2-31-25-14-8-7-13-23(25)30(29(31)32)24-17-15-20-10-4-6-12-22(20)28(24)33-26-18-16-19-9-3-5-11-21(19)27(26)30/h3-18H,2H2,1H3/t30-/m1/s1
InChIKeyHAZRONPSIPECCG-SSEXGKCCSA-N
MW427.50 g/mol
LogP6.80
Rot. Bonds1

About (13R)-1'-ethylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,3'-indole]-2'-one

(13R)-1'-ethylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,3'-indole]-2'-one (PubChem CID 42583446) has the molecular formula C30H21NO2 and a molecular weight of 427.50 g/mol. Its IUPAC name is (13R)-1'-ethylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,3'-indole]-2'-one.

Molecular Properties

Compound Name(13R)-1'-ethylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,3'-indole]-2'-one
PubChem CID42583446
Molecular FormulaC30H21NO2
Molecular Weight427.50 g/mol
Exact Mass427.16
IUPAC Name(13R)-1'-ethylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,3'-indole]-2'-one
SMILESCCN1C(=O)[C@]2(c3ccccc31)c1ccc3ccccc3c1Oc1ccc3ccccc3c12
InChIInChI=1S/C30H21NO2/c1-2-31-25-14-8-7-13-23(25)30(29(31)32)24-17-15-20-10-4-6-12-22(20)28(24)33-26-18-16-19-9-3-5-11-21(19)27(26)30/h3-18H,2H2,1H3/t30-/m1/s1
InChIKeyHAZRONPSIPECCG-SSEXGKCCSA-N
XLogP6.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (13R)-1'-ethylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,3'-indole]-2'-one with MolForge

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Related Compounds

1'-[(4-fluorophenyl)methyl]spiro[2-oxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,3'-indole]-2'-one
CID 5304851
(3S)-2'-amino-1-ethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile
CID 7348379
22-ethyl-22-azahexacyclo[6.6.6.31,8.02,7.09,14.015,20]tricosa-2,4,6,9,11,13,15,17,19-nonaene-21,23-dione
CID 102027308
1-ethyl-3-methyl-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one
CID 138963365
spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]
CID 126729461
10-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylphenoxazine
CID 135229425
(2E,5Z)-2-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-5-[(2Z)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentan-1-one
CID 177495914
1'-ethylspiro[2H-1-benzofuran-3,3'-indole]-2'-one
CID 59352101
(2S)-1'-ethyl-3-phenylspiro[1,3-benzoxazine-2,3'-indole]-2',4-dione
CID 29102761
3-ethyl-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione
CID 42915150
10-ethylspiro[acridine-9,9'-fluorene]
CID 118231831
5-phenyl-10-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-ylphenazine
CID 135229831

Frequently Asked Questions

What is the IUPAC name of (13R)-1'-ethylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,3'-indole]-2'-one?
The IUPAC name of (13R)-1'-ethylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,3'-indole]-2'-one (CID 42583446) is (13R)-1'-ethylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,3'-indole]-2'-one.
What is the SMILES notation for (13R)-1'-ethylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,3'-indole]-2'-one?
The canonical SMILES for (13R)-1'-ethylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,3'-indole]-2'-one is CCN1C(=O)[C@]2(c3ccccc31)c1ccc3ccccc3c1Oc1ccc3ccccc3c12.
What is the InChIKey of (13R)-1'-ethylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,3'-indole]-2'-one?
The InChIKey is HAZRONPSIPECCG-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H21NO2/c1-2-31-25-14-8-7-13-23(25)30(29(31)32)24-17-15-20-10-4-6-12-22(20)28(24)33-26-18-16-19-9-3-5-11-21(19)27(26)30/h3-18H,2H2,1H3/t30-/m1/s1.
What are the key properties of (13R)-1'-ethylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,3'-indole]-2'-one?
(13R)-1'-ethylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,3'-indole]-2'-one has a molecular weight of 427.50 g/mol, XLogP of 6.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-1'-ethylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,3'-indole]-2'-one is sourced from PubChem (CID 42583446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).