tert-butyl 4-[5-[(5-chloro-1-ethylindole-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxylate

C25H30ClN5O3 — CID 59365160

IUPACtert-butyl 4-[5-[(5-chloro-1-ethylindole-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxylate
SMILESCCn1c(C(=O)Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2)cc2cc(Cl)ccc21
InChIInChI=1S/C25H30ClN5O3/c1-5-31-20-8-6-18(26)14-17(20)15-21(31)23(32)28-19-7-9-22(27-16-19)29-10-12-30(13-11-29)24(33)34-25(2,3)4/h6-9,14-16H,5,10-13H2,1-4H3,(H,28,32)
InChIKeyWJEQDOWKVYDHIE-UHFFFAOYSA-N
MW484.00 g/mol
LogP5.02
Rot. Bonds4

About tert-butyl 4-[5-[(5-chloro-1-ethylindole-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-[(5-chloro-1-ethylindole-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 59365160) has the molecular formula C25H30ClN5O3 and a molecular weight of 484.00 g/mol. Its IUPAC name is tert-butyl 4-[5-[(5-chloro-1-ethylindole-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[(5-chloro-1-ethylindole-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID59365160
Molecular FormulaC25H30ClN5O3
Molecular Weight484.00 g/mol
Exact Mass483.20
IUPAC Nametert-butyl 4-[5-[(5-chloro-1-ethylindole-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxylate
SMILESCCn1c(C(=O)Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2)cc2cc(Cl)ccc21
InChIInChI=1S/C25H30ClN5O3/c1-5-31-20-8-6-18(26)14-17(20)15-21(31)23(32)28-19-7-9-22(27-16-19)29-10-12-30(13-11-29)24(33)34-25(2,3)4/h6-9,14-16H,5,10-13H2,1-4H3,(H,28,32)
InChIKeyWJEQDOWKVYDHIE-UHFFFAOYSA-N
XLogP5.02
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.00
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[5-[(5-chloro-1-ethylindole-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[5-(hydroxyamino)-2-pyridinyl]piperazine-1-carboxylate
CID 143289183
4-[5-[(4,5-dichloro-1-ethylindole-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxylic acid
CID 141265138
5-chloro-1-ethyl-N-[6-(3-methoxypropylamino)-3-pyridinyl]indole-2-carboxamide
CID 67416027
tert-butyl 4-[(6-pyrrolidin-1-yl-3-pyridinyl)carbamoyl]piperazine-1-carboxylate
CID 47040321
4-chloro-N-[6-(4-propanoylpiperazin-1-yl)-3-pyridinyl]benzamide
CID 42850043
tert-butyl 4-[5-[(2-methoxyphenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxylate
CID 69454140
4-[4-[5-[[1-ethyl-4-(trifluoromethyl)indole-2-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid
CID 59365119
1-ethyl-4,5-dimethoxy-N-(6-piperazin-1-yl-3-pyridinyl)indole-2-carboxamide
CID 59365140
tert-butyl 4-(5-formyl-2-pyridinyl)piperazine-1-carboxylate;hydrochloride
CID 175531305
6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
CID 2771843
ethyl 4-[5-[(4-methoxybenzoyl)amino]-2-pyridinyl]piperazine-1-carboxylate
CID 113014232
ethyl 4-[5-[(3,4-dimethylbenzoyl)amino]-2-pyridinyl]piperazine-1-carboxylate
CID 113014233

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[(5-chloro-1-ethylindole-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[(5-chloro-1-ethylindole-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxylate (CID 59365160) is tert-butyl 4-[5-[(5-chloro-1-ethylindole-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[(5-chloro-1-ethylindole-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[(5-chloro-1-ethylindole-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxylate is CCn1c(C(=O)Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2)cc2cc(Cl)ccc21.
What is the InChIKey of tert-butyl 4-[5-[(5-chloro-1-ethylindole-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is WJEQDOWKVYDHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O3/c1-5-31-20-8-6-18(26)14-17(20)15-21(31)23(32)28-19-7-9-22(27-16-19)29-10-12-30(13-11-29)24(33)34-25(2,3)4/h6-9,14-16H,5,10-13H2,1-4H3,(H,28,32).
What are the key properties of tert-butyl 4-[5-[(5-chloro-1-ethylindole-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[5-[(5-chloro-1-ethylindole-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 484.00 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[(5-chloro-1-ethylindole-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 59365160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).