ethyl 5-[3-[[(4,4-difluorocyclohexyl)-phenylcarbamoyl]amino]-5-fluoroindol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride

C30H36ClF3N4O4 — CID 175407773

IUPACethyl 5-[3-[[(4,4-difluorocyclohexyl)-phenylcarbamoyl]amino]-5-fluoroindol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride
SMILESCCOC(=O)C(CCC(=O)n1cc(NC(=O)N(c2ccccc2)C2CCC(F)(F)CC2)c2cc(F)ccc21)N(C)C.Cl
InChIInChI=1S/C30H35F3N4O4.ClH/c1-4-41-28(39)26(35(2)3)12-13-27(38)36-19-24(23-18-20(31)10-11-25(23)36)34-29(40)37(21-8-6-5-7-9-21)22-14-16-30(32,33)17-15-22;/h5-11,18-19,22,26H,4,12-17H2,1-3H3,(H,34,40);1H
InChIKeyRSDKVPQAVVXZSY-UHFFFAOYSA-N
MW609.09 g/mol
LogP6.73
Rot. Bonds9

About ethyl 5-[3-[[(4,4-difluorocyclohexyl)-phenylcarbamoyl]amino]-5-fluoroindol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride

ethyl 5-[3-[[(4,4-difluorocyclohexyl)-phenylcarbamoyl]amino]-5-fluoroindol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride (PubChem CID 175407773) has the molecular formula C30H36ClF3N4O4 and a molecular weight of 609.09 g/mol. Its IUPAC name is ethyl 5-[3-[[(4,4-difluorocyclohexyl)-phenylcarbamoyl]amino]-5-fluoroindol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 5-[3-[[(4,4-difluorocyclohexyl)-phenylcarbamoyl]amino]-5-fluoroindol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride
PubChem CID175407773
Molecular FormulaC30H36ClF3N4O4
Molecular Weight609.09 g/mol
Exact Mass608.24
IUPAC Nameethyl 5-[3-[[(4,4-difluorocyclohexyl)-phenylcarbamoyl]amino]-5-fluoroindol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride
SMILESCCOC(=O)C(CCC(=O)n1cc(NC(=O)N(c2ccccc2)C2CCC(F)(F)CC2)c2cc(F)ccc21)N(C)C.Cl
InChIInChI=1S/C30H35F3N4O4.ClH/c1-4-41-28(39)26(35(2)3)12-13-27(38)36-19-24(23-18-20(31)10-11-25(23)36)34-29(40)37(21-8-6-5-7-9-21)22-14-16-30(32,33)17-15-22;/h5-11,18-19,22,26H,4,12-17H2,1-3H3,(H,34,40);1H
InChIKeyRSDKVPQAVVXZSY-UHFFFAOYSA-N
XLogP6.73
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.09
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[3-[[(4,4-difluorocyclohexyl)-phenylcarbamoyl]amino]-5-fluoroindol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[[(4,4-difluorocyclohexyl)-phenylcarbamoyl]amino]-5-fluoroindol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride?
The IUPAC name of ethyl 5-[3-[[(4,4-difluorocyclohexyl)-phenylcarbamoyl]amino]-5-fluoroindol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride (CID 175407773) is ethyl 5-[3-[[(4,4-difluorocyclohexyl)-phenylcarbamoyl]amino]-5-fluoroindol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride.
What is the SMILES notation for ethyl 5-[3-[[(4,4-difluorocyclohexyl)-phenylcarbamoyl]amino]-5-fluoroindol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride?
The canonical SMILES for ethyl 5-[3-[[(4,4-difluorocyclohexyl)-phenylcarbamoyl]amino]-5-fluoroindol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride is CCOC(=O)C(CCC(=O)n1cc(NC(=O)N(c2ccccc2)C2CCC(F)(F)CC2)c2cc(F)ccc21)N(C)C.Cl.
What is the InChIKey of ethyl 5-[3-[[(4,4-difluorocyclohexyl)-phenylcarbamoyl]amino]-5-fluoroindol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride?
The InChIKey is RSDKVPQAVVXZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N4O4.ClH/c1-4-41-28(39)26(35(2)3)12-13-27(38)36-19-24(23-18-20(31)10-11-25(23)36)34-29(40)37(21-8-6-5-7-9-21)22-14-16-30(32,33)17-15-22;/h5-11,18-19,22,26H,4,12-17H2,1-3H3,(H,34,40);1H.
What are the key properties of ethyl 5-[3-[[(4,4-difluorocyclohexyl)-phenylcarbamoyl]amino]-5-fluoroindol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride?
ethyl 5-[3-[[(4,4-difluorocyclohexyl)-phenylcarbamoyl]amino]-5-fluoroindol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride has a molecular weight of 609.09 g/mol, XLogP of 6.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[[(4,4-difluorocyclohexyl)-phenylcarbamoyl]amino]-5-fluoroindol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride is sourced from PubChem (CID 175407773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).