[1-[4-[1-[(5-cyclopropyl-1-ethylpyrazol-3-yl)carbamoyl]indol-5-yl]oxypyrimidin-2-yl]-2,2-dimethylpropyl]-methylcarbamic acid

C28H33N7O4 — CID 67430228

IUPAC[1-[4-[1-[(5-cyclopropyl-1-ethylpyrazol-3-yl)carbamoyl]indol-5-yl]oxypyrimidin-2-yl]-2,2-dimethylpropyl]-methylcarbamic acid
SMILESCCn1nc(NC(=O)n2ccc3cc(Oc4ccnc(C(N(C)C(=O)O)C(C)(C)C)n4)ccc32)cc1C1CC1
InChIInChI=1S/C28H33N7O4/c1-6-35-21(17-7-8-17)16-22(32-35)30-26(36)34-14-12-18-15-19(9-10-20(18)34)39-23-11-13-29-25(31-23)24(28(2,3)4)33(5)27(37)38/h9-17,24H,6-8H2,1-5H3,(H,37,38)(H,30,32,36)
InChIKeyUREMVSPMHUQBRB-UHFFFAOYSA-N
MW531.62 g/mol
LogP6.09
Rot. Bonds7

About [1-[4-[1-[(5-cyclopropyl-1-ethylpyrazol-3-yl)carbamoyl]indol-5-yl]oxypyrimidin-2-yl]-2,2-dimethylpropyl]-methylcarbamic acid

[1-[4-[1-[(5-cyclopropyl-1-ethylpyrazol-3-yl)carbamoyl]indol-5-yl]oxypyrimidin-2-yl]-2,2-dimethylpropyl]-methylcarbamic acid (PubChem CID 67430228) has the molecular formula C28H33N7O4 and a molecular weight of 531.62 g/mol. Its IUPAC name is [1-[4-[1-[(5-cyclopropyl-1-ethylpyrazol-3-yl)carbamoyl]indol-5-yl]oxypyrimidin-2-yl]-2,2-dimethylpropyl]-methylcarbamic acid.

Molecular Properties

Compound Name[1-[4-[1-[(5-cyclopropyl-1-ethylpyrazol-3-yl)carbamoyl]indol-5-yl]oxypyrimidin-2-yl]-2,2-dimethylpropyl]-methylcarbamic acid
PubChem CID67430228
Molecular FormulaC28H33N7O4
Molecular Weight531.62 g/mol
Exact Mass531.26
IUPAC Name[1-[4-[1-[(5-cyclopropyl-1-ethylpyrazol-3-yl)carbamoyl]indol-5-yl]oxypyrimidin-2-yl]-2,2-dimethylpropyl]-methylcarbamic acid
SMILESCCn1nc(NC(=O)n2ccc3cc(Oc4ccnc(C(N(C)C(=O)O)C(C)(C)C)n4)ccc32)cc1C1CC1
InChIInChI=1S/C28H33N7O4/c1-6-35-21(17-7-8-17)16-22(32-35)30-26(36)34-14-12-18-15-19(9-10-20(18)34)39-23-11-13-29-25(31-23)24(28(2,3)4)33(5)27(37)38/h9-17,24H,6-8H2,1-5H3,(H,37,38)(H,30,32,36)
InChIKeyUREMVSPMHUQBRB-UHFFFAOYSA-N
XLogP6.09
TPSA127.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.62
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(5-cyclopropyl-1-ethylpyrazol-3-yl)-5-[2-(methylaminomethyl)pyrimidin-4-yl]oxyindole-1-carboxamide
CID 59394094
tert-butyl N-[[4-[1-[(5-cyclopropyl-1-methylpyrazol-3-yl)carbamoyl]indol-5-yl]oxy-2-pyridinyl]methyl]-N-methylcarbamate
CID 59394157
N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[[2-(methylaminomethyl)-4-pyridinyl]oxy]indole-1-carboxamide
CID 59394638
N-(5-cyclopropyl-1,2-oxazol-3-yl)-5-[[2-(methylaminomethyl)-4-pyridinyl]oxy]indole-1-carboxamide
CID 59394382
5-[[2-[(4-hydroxypiperidine-1-carbonyl)amino]-4-pyridinyl]oxy]-N-(3-methylbutyl)indole-1-carboxamide
CID 10073189
N-(1-tert-butylpyrazol-3-yl)-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxyindole-1-carboxamide
CID 59394167
5-[[2-(propan-2-ylcarbamoyl)-4-pyridinyl]oxy]indole-1-carboxylic acid
CID 71149256
5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-(5-methyl-1-propan-2-ylpyrazol-3-yl)indole-1-carboxamide
CID 59394126
N-[5-(1-methylcyclopropyl)-1,2-oxazol-3-yl]-5-[6-(tetrazol-1-ylmethyl)pyrimidin-4-yl]oxyindole-1-carboxamide
CID 59394662
[5-[6-(methylaminomethyl)pyrimidin-4-yl]oxyindol-1-yl] N-(1,5-dicyclopropylpyrazol-3-yl)carbamate
CID 129018205
5-[2-[2-(propan-2-ylamino)ethyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 59394583
5-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-N-cyclopropylindole-1-carboxamide
CID 58930818

Frequently Asked Questions

What is the IUPAC name of [1-[4-[1-[(5-cyclopropyl-1-ethylpyrazol-3-yl)carbamoyl]indol-5-yl]oxypyrimidin-2-yl]-2,2-dimethylpropyl]-methylcarbamic acid?
The IUPAC name of [1-[4-[1-[(5-cyclopropyl-1-ethylpyrazol-3-yl)carbamoyl]indol-5-yl]oxypyrimidin-2-yl]-2,2-dimethylpropyl]-methylcarbamic acid (CID 67430228) is [1-[4-[1-[(5-cyclopropyl-1-ethylpyrazol-3-yl)carbamoyl]indol-5-yl]oxypyrimidin-2-yl]-2,2-dimethylpropyl]-methylcarbamic acid.
What is the SMILES notation for [1-[4-[1-[(5-cyclopropyl-1-ethylpyrazol-3-yl)carbamoyl]indol-5-yl]oxypyrimidin-2-yl]-2,2-dimethylpropyl]-methylcarbamic acid?
The canonical SMILES for [1-[4-[1-[(5-cyclopropyl-1-ethylpyrazol-3-yl)carbamoyl]indol-5-yl]oxypyrimidin-2-yl]-2,2-dimethylpropyl]-methylcarbamic acid is CCn1nc(NC(=O)n2ccc3cc(Oc4ccnc(C(N(C)C(=O)O)C(C)(C)C)n4)ccc32)cc1C1CC1.
What is the InChIKey of [1-[4-[1-[(5-cyclopropyl-1-ethylpyrazol-3-yl)carbamoyl]indol-5-yl]oxypyrimidin-2-yl]-2,2-dimethylpropyl]-methylcarbamic acid?
The InChIKey is UREMVSPMHUQBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O4/c1-6-35-21(17-7-8-17)16-22(32-35)30-26(36)34-14-12-18-15-19(9-10-20(18)34)39-23-11-13-29-25(31-23)24(28(2,3)4)33(5)27(37)38/h9-17,24H,6-8H2,1-5H3,(H,37,38)(H,30,32,36).
What are the key properties of [1-[4-[1-[(5-cyclopropyl-1-ethylpyrazol-3-yl)carbamoyl]indol-5-yl]oxypyrimidin-2-yl]-2,2-dimethylpropyl]-methylcarbamic acid?
[1-[4-[1-[(5-cyclopropyl-1-ethylpyrazol-3-yl)carbamoyl]indol-5-yl]oxypyrimidin-2-yl]-2,2-dimethylpropyl]-methylcarbamic acid has a molecular weight of 531.62 g/mol, XLogP of 6.09, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[1-[(5-cyclopropyl-1-ethylpyrazol-3-yl)carbamoyl]indol-5-yl]oxypyrimidin-2-yl]-2,2-dimethylpropyl]-methylcarbamic acid is sourced from PubChem (CID 67430228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).