ethyl 3-[[5-[(4-ethoxy-1-ethylindole-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate;hydrochloride

C25H32ClN5O4 — CID 66772076

IUPACethyl 3-[[5-[(4-ethoxy-1-ethylindole-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate;hydrochloride
SMILESCCOC(=O)N1CCC(Nc2ccc(NC(=O)c3cc4c(OCC)cccc4n3CC)cn2)C1.Cl
InChIInChI=1S/C25H31N5O4.ClH/c1-4-30-20-8-7-9-22(33-5-2)19(20)14-21(30)24(31)28-17-10-11-23(26-15-17)27-18-12-13-29(16-18)25(32)34-6-3;/h7-11,14-15,18H,4-6,12-13,16H2,1-3H3,(H,26,27)(H,28,31);1H
InChIKeyFRRQXPNVDURPAY-UHFFFAOYSA-N
MW502.02 g/mol
LogP4.77
Rot. Bonds8

About ethyl 3-[[5-[(4-ethoxy-1-ethylindole-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate;hydrochloride

ethyl 3-[[5-[(4-ethoxy-1-ethylindole-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate;hydrochloride (PubChem CID 66772076) has the molecular formula C25H32ClN5O4 and a molecular weight of 502.02 g/mol. Its IUPAC name is ethyl 3-[[5-[(4-ethoxy-1-ethylindole-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-[[5-[(4-ethoxy-1-ethylindole-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate;hydrochloride
PubChem CID66772076
Molecular FormulaC25H32ClN5O4
Molecular Weight502.02 g/mol
Exact Mass501.21
IUPAC Nameethyl 3-[[5-[(4-ethoxy-1-ethylindole-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate;hydrochloride
SMILESCCOC(=O)N1CCC(Nc2ccc(NC(=O)c3cc4c(OCC)cccc4n3CC)cn2)C1.Cl
InChIInChI=1S/C25H31N5O4.ClH/c1-4-30-20-8-7-9-22(33-5-2)19(20)14-21(30)24(31)28-17-10-11-23(26-15-17)27-18-12-13-29(16-18)25(32)34-6-3;/h7-11,14-15,18H,4-6,12-13,16H2,1-3H3,(H,26,27)(H,28,31);1H
InChIKeyFRRQXPNVDURPAY-UHFFFAOYSA-N
XLogP4.77
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.02
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-[(4-ethoxy-1-ethylindole-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate;hydrochloride?
The IUPAC name of ethyl 3-[[5-[(4-ethoxy-1-ethylindole-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate;hydrochloride (CID 66772076) is ethyl 3-[[5-[(4-ethoxy-1-ethylindole-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 3-[[5-[(4-ethoxy-1-ethylindole-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate;hydrochloride?
The canonical SMILES for ethyl 3-[[5-[(4-ethoxy-1-ethylindole-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate;hydrochloride is CCOC(=O)N1CCC(Nc2ccc(NC(=O)c3cc4c(OCC)cccc4n3CC)cn2)C1.Cl.
What is the InChIKey of ethyl 3-[[5-[(4-ethoxy-1-ethylindole-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate;hydrochloride?
The InChIKey is FRRQXPNVDURPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4.ClH/c1-4-30-20-8-7-9-22(33-5-2)19(20)14-21(30)24(31)28-17-10-11-23(26-15-17)27-18-12-13-29(16-18)25(32)34-6-3;/h7-11,14-15,18H,4-6,12-13,16H2,1-3H3,(H,26,27)(H,28,31);1H.
What are the key properties of ethyl 3-[[5-[(4-ethoxy-1-ethylindole-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate;hydrochloride?
ethyl 3-[[5-[(4-ethoxy-1-ethylindole-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate;hydrochloride has a molecular weight of 502.02 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-[(4-ethoxy-1-ethylindole-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate;hydrochloride is sourced from PubChem (CID 66772076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).