ethyl 1-[[1-chloro-6-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]-3-fluoropiperidine-3-carboxylate

C30H34Cl2FN3O3 — CID 90355970

IUPACethyl 1-[[1-chloro-6-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]-3-fluoropiperidine-3-carboxylate
SMILESCCOC(=O)C1(F)CCCN(CC2=C(Cl)c3ccc(OCc4ccc5c(c4)c(Cl)nn5C(C)C)cc3CC2)C1
InChIInChI=1S/C30H34Cl2FN3O3/c1-4-38-29(37)30(33)12-5-13-35(18-30)16-22-8-7-21-15-23(9-10-24(21)27(22)31)39-17-20-6-11-26-25(14-20)28(32)34-36(26)19(2)3/h6,9-11,14-15,19H,4-5,7-8,12-13,16-18H2,1-3H3
InChIKeyHXNBMLOWCPAQNN-UHFFFAOYSA-N
MW574.52 g/mol
LogP7.11
Rot. Bonds8

About ethyl 1-[[1-chloro-6-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]-3-fluoropiperidine-3-carboxylate

ethyl 1-[[1-chloro-6-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]-3-fluoropiperidine-3-carboxylate (PubChem CID 90355970) has the molecular formula C30H34Cl2FN3O3 and a molecular weight of 574.52 g/mol. Its IUPAC name is ethyl 1-[[1-chloro-6-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]-3-fluoropiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[1-chloro-6-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]-3-fluoropiperidine-3-carboxylate
PubChem CID90355970
Molecular FormulaC30H34Cl2FN3O3
Molecular Weight574.52 g/mol
Exact Mass573.20
IUPAC Nameethyl 1-[[1-chloro-6-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]-3-fluoropiperidine-3-carboxylate
SMILESCCOC(=O)C1(F)CCCN(CC2=C(Cl)c3ccc(OCc4ccc5c(c4)c(Cl)nn5C(C)C)cc3CC2)C1
InChIInChI=1S/C30H34Cl2FN3O3/c1-4-38-29(37)30(33)12-5-13-35(18-30)16-22-8-7-21-15-23(9-10-24(21)27(22)31)39-17-20-6-11-26-25(14-20)28(32)34-36(26)19(2)3/h6,9-11,14-15,19H,4-5,7-8,12-13,16-18H2,1-3H3
InChIKeyHXNBMLOWCPAQNN-UHFFFAOYSA-N
XLogP7.11
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.52
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[[1-chloro-6-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]-3-fluoropiperidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[1-chloro-6-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]-3-fluoropiperidine-3-carboxylate?
The IUPAC name of ethyl 1-[[1-chloro-6-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]-3-fluoropiperidine-3-carboxylate (CID 90355970) is ethyl 1-[[1-chloro-6-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]-3-fluoropiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[[1-chloro-6-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]-3-fluoropiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[[1-chloro-6-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]-3-fluoropiperidine-3-carboxylate is CCOC(=O)C1(F)CCCN(CC2=C(Cl)c3ccc(OCc4ccc5c(c4)c(Cl)nn5C(C)C)cc3CC2)C1.
What is the InChIKey of ethyl 1-[[1-chloro-6-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]-3-fluoropiperidine-3-carboxylate?
The InChIKey is HXNBMLOWCPAQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2FN3O3/c1-4-38-29(37)30(33)12-5-13-35(18-30)16-22-8-7-21-15-23(9-10-24(21)27(22)31)39-17-20-6-11-26-25(14-20)28(32)34-36(26)19(2)3/h6,9-11,14-15,19H,4-5,7-8,12-13,16-18H2,1-3H3.
What are the key properties of ethyl 1-[[1-chloro-6-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]-3-fluoropiperidine-3-carboxylate?
ethyl 1-[[1-chloro-6-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]-3-fluoropiperidine-3-carboxylate has a molecular weight of 574.52 g/mol, XLogP of 7.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[1-chloro-6-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]-3-fluoropiperidine-3-carboxylate is sourced from PubChem (CID 90355970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).