ethyl (3S)-3-[[5-[(1-ethyl-5-methoxy-3a,7a-dihydroindole-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate

C24H31N5O4 — CID 70878509

IUPACethyl (3S)-3-[[5-[(1-ethyl-5-methoxy-3a,7a-dihydroindole-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CC[C@H](Nc2ccc(NC(=O)C3=CC4C=C(OC)C=CC4N3CC)cn2)C1
InChIInChI=1S/C24H31N5O4/c1-4-29-20-8-7-19(32-3)12-16(20)13-21(29)23(30)27-17-6-9-22(25-14-17)26-18-10-11-28(15-18)24(31)33-5-2/h6-9,12-14,16,18,20H,4-5,10-11,15H2,1-3H3,(H,25,26)(H,27,30)/t16?,18-,20?/m0/s1
InChIKeySPSGMXZUHBPWDW-IPCDKGFNSA-N
MW453.54 g/mol
LogP2.97
Rot. Bonds7

About ethyl (3S)-3-[[5-[(1-ethyl-5-methoxy-3a,7a-dihydroindole-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate

ethyl (3S)-3-[[5-[(1-ethyl-5-methoxy-3a,7a-dihydroindole-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate (PubChem CID 70878509) has the molecular formula C24H31N5O4 and a molecular weight of 453.54 g/mol. Its IUPAC name is ethyl (3S)-3-[[5-[(1-ethyl-5-methoxy-3a,7a-dihydroindole-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-[[5-[(1-ethyl-5-methoxy-3a,7a-dihydroindole-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
PubChem CID70878509
Molecular FormulaC24H31N5O4
Molecular Weight453.54 g/mol
Exact Mass453.24
IUPAC Nameethyl (3S)-3-[[5-[(1-ethyl-5-methoxy-3a,7a-dihydroindole-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CC[C@H](Nc2ccc(NC(=O)C3=CC4C=C(OC)C=CC4N3CC)cn2)C1
InChIInChI=1S/C24H31N5O4/c1-4-29-20-8-7-19(32-3)12-16(20)13-21(29)23(30)27-17-6-9-22(25-14-17)26-18-10-11-28(15-18)24(31)33-5-2/h6-9,12-14,16,18,20H,4-5,10-11,15H2,1-3H3,(H,25,26)(H,27,30)/t16?,18-,20?/m0/s1
InChIKeySPSGMXZUHBPWDW-IPCDKGFNSA-N
XLogP2.97
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl (3S)-3-[[5-[(1-ethyl-5-methoxy-3a,7a-dihydroindole-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

ethyl (3S)-3-[[5-[(1-ethyl-4,5-dimethoxyindole-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 59365176
ethyl 4-[[5-[(4-methoxybenzoyl)amino]-2-pyridinyl]amino]piperidine-1-carboxylate
CID 113014186
ethyl 3-[[5-[(4-ethoxy-1-ethylindole-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate;hydrochloride
CID 66772076
ethyl 3-[[5-(1-benzothiophene-2-carbonylamino)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 66772484
ethyl 3-[[5-(1-benzothiophene-2-carbonylamino)-2-pyridinyl]amino]pyrrolidine-1-carboxylate;hydrochloride
CID 66772483
ethyl 4-[[5-[(2-fluorobenzoyl)amino]-2-pyridinyl]amino]piperidine-1-carboxylate
CID 113014181
ethyl (3S)-3-[[5-[(4-chloro-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate;hydrochloride
CID 66771999
ethyl 4-[[5-(oxane-4-carbonylamino)-2-pyridinyl]amino]piperidine-1-carboxylate
CID 113014202
ethyl 4-[[6-(2,2-dimethylpropanoylamino)-3-pyridinyl]amino]piperidine-1-carboxylate
CID 113029239
ethyl 4-[[6-[(2-phenoxyacetyl)amino]-3-pyridinyl]amino]piperidine-1-carboxylate
CID 113029257
ethyl 4-[[6-[(3-methoxyphenyl)carbamoyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 109352748
ethyl 4-[[6-[(3,5-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]piperidine-1-carboxylate
CID 109194102

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[5-[(1-ethyl-5-methoxy-3a,7a-dihydroindole-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of ethyl (3S)-3-[[5-[(1-ethyl-5-methoxy-3a,7a-dihydroindole-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate (CID 70878509) is ethyl (3S)-3-[[5-[(1-ethyl-5-methoxy-3a,7a-dihydroindole-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl (3S)-3-[[5-[(1-ethyl-5-methoxy-3a,7a-dihydroindole-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for ethyl (3S)-3-[[5-[(1-ethyl-5-methoxy-3a,7a-dihydroindole-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate is CCOC(=O)N1CC[C@H](Nc2ccc(NC(=O)C3=CC4C=C(OC)C=CC4N3CC)cn2)C1.
What is the InChIKey of ethyl (3S)-3-[[5-[(1-ethyl-5-methoxy-3a,7a-dihydroindole-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is SPSGMXZUHBPWDW-IPCDKGFNSA-N. The full InChI is InChI=1S/C24H31N5O4/c1-4-29-20-8-7-19(32-3)12-16(20)13-21(29)23(30)27-17-6-9-22(25-14-17)26-18-10-11-28(15-18)24(31)33-5-2/h6-9,12-14,16,18,20H,4-5,10-11,15H2,1-3H3,(H,25,26)(H,27,30)/t16?,18-,20?/m0/s1.
What are the key properties of ethyl (3S)-3-[[5-[(1-ethyl-5-methoxy-3a,7a-dihydroindole-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
ethyl (3S)-3-[[5-[(1-ethyl-5-methoxy-3a,7a-dihydroindole-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 453.54 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[[5-[(1-ethyl-5-methoxy-3a,7a-dihydroindole-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 70878509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).