1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-(2,7-diazaspiro[4.4]nonane-2-carbonyl)-1H-indol-7-yl]urea

C31H37N7O2 — CID 71454271

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-(2,7-diazaspiro[4.4]nonane-2-carbonyl)-1H-indol-7-yl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3cc(C(=O)N4CCC5(CCNC5)C4)[nH]c23)cc1
InChIInChI=1S/C31H37N7O2/c1-20-8-10-22(11-9-20)38-26(17-25(36-38)30(2,3)4)35-29(40)34-23-7-5-6-21-16-24(33-27(21)23)28(39)37-15-13-31(19-37)12-14-32-18-31/h5-11,16-17,32-33H,12-15,18-19H2,1-4H3,(H2,34,35,40)
InChIKeyJNKHVJBHDOHETG-UHFFFAOYSA-N
MW539.68 g/mol
LogP5.43
Rot. Bonds4

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-(2,7-diazaspiro[4.4]nonane-2-carbonyl)-1H-indol-7-yl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-(2,7-diazaspiro[4.4]nonane-2-carbonyl)-1H-indol-7-yl]urea (PubChem CID 71454271) has the molecular formula C31H37N7O2 and a molecular weight of 539.68 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-(2,7-diazaspiro[4.4]nonane-2-carbonyl)-1H-indol-7-yl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-(2,7-diazaspiro[4.4]nonane-2-carbonyl)-1H-indol-7-yl]urea
PubChem CID71454271
Molecular FormulaC31H37N7O2
Molecular Weight539.68 g/mol
Exact Mass539.30
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-(2,7-diazaspiro[4.4]nonane-2-carbonyl)-1H-indol-7-yl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3cc(C(=O)N4CCC5(CCNC5)C4)[nH]c23)cc1
InChIInChI=1S/C31H37N7O2/c1-20-8-10-22(11-9-20)38-26(17-25(36-38)30(2,3)4)35-29(40)34-23-7-5-6-21-16-24(33-27(21)23)28(39)37-15-13-31(19-37)12-14-32-18-31/h5-11,16-17,32-33H,12-15,18-19H2,1-4H3,(H2,34,35,40)
InChIKeyJNKHVJBHDOHETG-UHFFFAOYSA-N
XLogP5.43
TPSA107.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.68
LogP ≤ 55.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-(2,7-diazaspiro[4.4]nonane-2-carbonyl)-1H-indol-7-yl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-(2,7-diazaspiro[4.4]nonane-2-carbonyl)-1H-indol-7-yl]urea (CID 71454271) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-(2,7-diazaspiro[4.4]nonane-2-carbonyl)-1H-indol-7-yl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-(2,7-diazaspiro[4.4]nonane-2-carbonyl)-1H-indol-7-yl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-(2,7-diazaspiro[4.4]nonane-2-carbonyl)-1H-indol-7-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3cc(C(=O)N4CCC5(CCNC5)C4)[nH]c23)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-(2,7-diazaspiro[4.4]nonane-2-carbonyl)-1H-indol-7-yl]urea?
The InChIKey is JNKHVJBHDOHETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O2/c1-20-8-10-22(11-9-20)38-26(17-25(36-38)30(2,3)4)35-29(40)34-23-7-5-6-21-16-24(33-27(21)23)28(39)37-15-13-31(19-37)12-14-32-18-31/h5-11,16-17,32-33H,12-15,18-19H2,1-4H3,(H2,34,35,40).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-(2,7-diazaspiro[4.4]nonane-2-carbonyl)-1H-indol-7-yl]urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-(2,7-diazaspiro[4.4]nonane-2-carbonyl)-1H-indol-7-yl]urea has a molecular weight of 539.68 g/mol, XLogP of 5.43, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-(2,7-diazaspiro[4.4]nonane-2-carbonyl)-1H-indol-7-yl]urea is sourced from PubChem (CID 71454271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).