3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[1-(oxolane-2-carbonyl)piperidin-3-yl]urea

C21H27ClN4O3 — CID 171644600

IUPAC3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[1-(oxolane-2-carbonyl)piperidin-3-yl]urea
SMILESCN(C(=O)NCc1cc2cc(Cl)ccc2[nH]1)C1CCCN(C(=O)C2CCCO2)C1
InChIInChI=1S/C21H27ClN4O3/c1-25(17-4-2-8-26(13-17)20(27)19-5-3-9-29-19)21(28)23-12-16-11-14-10-15(22)6-7-18(14)24-16/h6-7,10-11,17,19,24H,2-5,8-9,12-13H2,1H3,(H,23,28)
InChIKeyOSKQJZBMGJYYCX-UHFFFAOYSA-N
MW418.93 g/mol
LogP3.13
Rot. Bonds4

About 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[1-(oxolane-2-carbonyl)piperidin-3-yl]urea

3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[1-(oxolane-2-carbonyl)piperidin-3-yl]urea (PubChem CID 171644600) has the molecular formula C21H27ClN4O3 and a molecular weight of 418.93 g/mol. Its IUPAC name is 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[1-(oxolane-2-carbonyl)piperidin-3-yl]urea.

Molecular Properties

Compound Name3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[1-(oxolane-2-carbonyl)piperidin-3-yl]urea
PubChem CID171644600
Molecular FormulaC21H27ClN4O3
Molecular Weight418.93 g/mol
Exact Mass418.18
IUPAC Name3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[1-(oxolane-2-carbonyl)piperidin-3-yl]urea
SMILESCN(C(=O)NCc1cc2cc(Cl)ccc2[nH]1)C1CCCN(C(=O)C2CCCO2)C1
InChIInChI=1S/C21H27ClN4O3/c1-25(17-4-2-8-26(13-17)20(27)19-5-3-9-29-19)21(28)23-12-16-11-14-10-15(22)6-7-18(14)24-16/h6-7,10-11,17,19,24H,2-5,8-9,12-13H2,1H3,(H,23,28)
InChIKeyOSKQJZBMGJYYCX-UHFFFAOYSA-N
XLogP3.13
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-chloro-1H-indol-2-yl)methyl]-1-[(3R)-1-(cyclobutanecarbonyl)piperidin-3-yl]-1-methylurea
CID 171644198
3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[1-(1-methylazetidine-3-carbonyl)piperidin-3-yl]urea
CID 171644204
3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[1-(pyridazine-4-carbonyl)piperidin-3-yl]urea
CID 171644630
3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-(morpholine-3-carbonyl)piperidin-3-yl]urea
CID 171644261
3-[(5-chloro-1H-indol-2-yl)methyl]-1-[(3R)-1-(3,3-difluorocyclobutanecarbonyl)piperidin-3-yl]-1-methylurea
CID 171644340
3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-(3-oxocyclopentanecarbonyl)piperidin-3-yl]urea
CID 171643945
3-[(5-chloro-1H-indol-2-yl)methyl]-1-[(3R)-1-(3-hydroxypropanoyl)piperidin-3-yl]-1-methylurea
CID 171644210
3-[(5-chloro-1H-indol-2-yl)methyl]-1-[(3R)-1-(2,3-dihydroxypropanoyl)piperidin-3-yl]-1-methylurea
CID 171644500
3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]urea
CID 171644436
1-[(3R)-1-(1,3-benzoxazole-5-carbonyl)piperidin-3-yl]-3-[(5-chloro-1H-indol-2-yl)methyl]-1-methylurea
CID 171644628
3-[(5-chloro-1H-indol-2-yl)methyl]-1-[1-(2,3-dihydro-1-benzofuran-7-carbonyl)piperidin-3-yl]-1-methylurea
CID 171644121
3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-(2-pyridin-2-ylacetyl)piperidin-3-yl]urea
CID 171644480

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[1-(oxolane-2-carbonyl)piperidin-3-yl]urea?
The IUPAC name of 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[1-(oxolane-2-carbonyl)piperidin-3-yl]urea (CID 171644600) is 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[1-(oxolane-2-carbonyl)piperidin-3-yl]urea.
What is the SMILES notation for 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[1-(oxolane-2-carbonyl)piperidin-3-yl]urea?
The canonical SMILES for 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[1-(oxolane-2-carbonyl)piperidin-3-yl]urea is CN(C(=O)NCc1cc2cc(Cl)ccc2[nH]1)C1CCCN(C(=O)C2CCCO2)C1.
What is the InChIKey of 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[1-(oxolane-2-carbonyl)piperidin-3-yl]urea?
The InChIKey is OSKQJZBMGJYYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O3/c1-25(17-4-2-8-26(13-17)20(27)19-5-3-9-29-19)21(28)23-12-16-11-14-10-15(22)6-7-18(14)24-16/h6-7,10-11,17,19,24H,2-5,8-9,12-13H2,1H3,(H,23,28).
What are the key properties of 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[1-(oxolane-2-carbonyl)piperidin-3-yl]urea?
3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[1-(oxolane-2-carbonyl)piperidin-3-yl]urea has a molecular weight of 418.93 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[1-(oxolane-2-carbonyl)piperidin-3-yl]urea is sourced from PubChem (CID 171644600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).