ethyl 1H-indole-2-carboxylate;1,2,3,4-tetrahydrochrysene

C29H27NO2 — CID 174830027

IUPACethyl 1H-indole-2-carboxylate;1,2,3,4-tetrahydrochrysene
SMILESCCOC(=O)c1cc2ccccc2[nH]1.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H16.C11H11NO2/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-14-11(13)10-7-8-5-3-4-6-9(8)12-10/h1,3,5,7,9-12H,2,4,6,8H2;3-7,12H,2H2,1H3
InChIKeyNYUWLFCQSWKDET-UHFFFAOYSA-N
MW421.54 g/mol
LogP7.22
Rot. Bonds2

About ethyl 1H-indole-2-carboxylate;1,2,3,4-tetrahydrochrysene

ethyl 1H-indole-2-carboxylate;1,2,3,4-tetrahydrochrysene (PubChem CID 174830027) has the molecular formula C29H27NO2 and a molecular weight of 421.54 g/mol. Its IUPAC name is ethyl 1H-indole-2-carboxylate;1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Nameethyl 1H-indole-2-carboxylate;1,2,3,4-tetrahydrochrysene
PubChem CID174830027
Molecular FormulaC29H27NO2
Molecular Weight421.54 g/mol
Exact Mass421.20
IUPAC Nameethyl 1H-indole-2-carboxylate;1,2,3,4-tetrahydrochrysene
SMILESCCOC(=O)c1cc2ccccc2[nH]1.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H16.C11H11NO2/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-14-11(13)10-7-8-5-3-4-6-9(8)12-10/h1,3,5,7,9-12H,2,4,6,8H2;3-7,12H,2H2,1H3
InChIKeyNYUWLFCQSWKDET-UHFFFAOYSA-N
XLogP7.22
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

ethane;ethyl 1H-indole-2-carboxylate
CID 91376411
anthracene;dioctyl benzene-1,2-dicarboxylate;1,2,3,4-tetrahydrochrysene
CID 174825649
1-hydroxypentan-2-one;1,2,3,4-tetrahydrochrysene
CID 174551823
palladium;1,2,3,4-tetrahydrochrysene
CID 174462913
methane;1,2,3,4-tetrahydrochrysene
CID 174298676
benzene;1,2,3,4-tetrahydrochrysene
CID 174248896
1H-indole-3-carboxamide;1,2,3,4-tetrahydrochrysene
CID 174702682
CID 174884926
CID 174884926
benzene;methane;1,2,3,4-tetrahydrochrysene
CID 174815578
1,2-dimethylnaphthalene;1,2,3,4-tetrahydrochrysene
CID 175241549
1,4-dimethylanthracene-9,10-dione;1,2,3,4-tetrahydrochrysene
CID 174595165
2-hydroxybenzamide;1,2,3,4-tetrahydrochrysene
CID 174920657

Frequently Asked Questions

What is the IUPAC name of ethyl 1H-indole-2-carboxylate;1,2,3,4-tetrahydrochrysene?
The IUPAC name of ethyl 1H-indole-2-carboxylate;1,2,3,4-tetrahydrochrysene (CID 174830027) is ethyl 1H-indole-2-carboxylate;1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for ethyl 1H-indole-2-carboxylate;1,2,3,4-tetrahydrochrysene?
The canonical SMILES for ethyl 1H-indole-2-carboxylate;1,2,3,4-tetrahydrochrysene is CCOC(=O)c1cc2ccccc2[nH]1.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3.
What is the InChIKey of ethyl 1H-indole-2-carboxylate;1,2,3,4-tetrahydrochrysene?
The InChIKey is NYUWLFCQSWKDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16.C11H11NO2/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-14-11(13)10-7-8-5-3-4-6-9(8)12-10/h1,3,5,7,9-12H,2,4,6,8H2;3-7,12H,2H2,1H3.
What are the key properties of ethyl 1H-indole-2-carboxylate;1,2,3,4-tetrahydrochrysene?
ethyl 1H-indole-2-carboxylate;1,2,3,4-tetrahydrochrysene has a molecular weight of 421.54 g/mol, XLogP of 7.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1H-indole-2-carboxylate;1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 174830027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).