1-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-2-carboxylic acid

C19H25N3O4 — CID 83972205

IUPAC1-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc21
InChIInChI=1S/C19H25N3O4/c1-19(2,3)26-18(25)22-9-7-21(8-10-22)14-5-6-15-13(11-14)12-16(17(23)24)20(15)4/h5-6,11-12H,7-10H2,1-4H3,(H,23,24)
InChIKeyMHRDYAVMMOMKLY-UHFFFAOYSA-N
MW359.43 g/mol
LogP2.93
Rot. Bonds2

About 1-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-2-carboxylic acid

1-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-2-carboxylic acid (PubChem CID 83972205) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is 1-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-2-carboxylic acid
PubChem CID83972205
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name1-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc21
InChIInChI=1S/C19H25N3O4/c1-19(2,3)26-18(25)22-9-7-21(8-10-22)14-5-6-15-13(11-14)12-16(17(23)24)20(15)4/h5-6,11-12H,7-10H2,1-4H3,(H,23,24)
InChIKeyMHRDYAVMMOMKLY-UHFFFAOYSA-N
XLogP2.93
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(1-methylindazol-6-yl)piperazine-1-carboxylate;ethane
CID 142622902
2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 36995546
tert-butyl 4-(2-carbamoyl-1-benzofuran-5-yl)piperazine-1-carboxylate
CID 11244883
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-(2,3-dihydro-1H-isoindol-5-yl)piperazine-1-carboxylate
CID 146454443
tert-butyl 4-(4-bromo-3-fluorophenyl)piperazine-1-carboxylate
CID 67388604
tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
CID 21136190
tritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 102191974
tert-butyl 4-[3-bromo-4-(1-hydroxyethenyl)phenyl]piperazine-1-carboxylate
CID 142407629

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-2-carboxylic acid?
The IUPAC name of 1-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-2-carboxylic acid (CID 83972205) is 1-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-2-carboxylic acid?
The canonical SMILES for 1-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-2-carboxylic acid is Cn1c(C(=O)O)cc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc21.
What is the InChIKey of 1-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-2-carboxylic acid?
The InChIKey is MHRDYAVMMOMKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-19(2,3)26-18(25)22-9-7-21(8-10-22)14-5-6-15-13(11-14)12-16(17(23)24)20(15)4/h5-6,11-12H,7-10H2,1-4H3,(H,23,24).
What are the key properties of 1-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-2-carboxylic acid?
1-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-2-carboxylic acid has a molecular weight of 359.43 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-2-carboxylic acid is sourced from PubChem (CID 83972205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).