1-[4-(3-amino-1-cyclobutyl-6-pyridin-2-yloxyindol-2-yl)phenyl]-3-propan-2-ylurea

C27H29N5O2 — CID 70859170

IUPAC1-[4-(3-amino-1-cyclobutyl-6-pyridin-2-yloxyindol-2-yl)phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc(-c2c(N)c3ccc(Oc4ccccn4)cc3n2C2CCC2)cc1
InChIInChI=1S/C27H29N5O2/c1-17(2)30-27(33)31-19-11-9-18(10-12-19)26-25(28)22-14-13-21(34-24-8-3-4-15-29-24)16-23(22)32(26)20-6-5-7-20/h3-4,8-17,20H,5-7,28H2,1-2H3,(H2,30,31,33)
InChIKeyPWZMMCNEDXPTMZ-UHFFFAOYSA-N
MW455.56 g/mol
LogP6.33
Rot. Bonds6

About 1-[4-(3-amino-1-cyclobutyl-6-pyridin-2-yloxyindol-2-yl)phenyl]-3-propan-2-ylurea

1-[4-(3-amino-1-cyclobutyl-6-pyridin-2-yloxyindol-2-yl)phenyl]-3-propan-2-ylurea (PubChem CID 70859170) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 1-[4-(3-amino-1-cyclobutyl-6-pyridin-2-yloxyindol-2-yl)phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[4-(3-amino-1-cyclobutyl-6-pyridin-2-yloxyindol-2-yl)phenyl]-3-propan-2-ylurea
PubChem CID70859170
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name1-[4-(3-amino-1-cyclobutyl-6-pyridin-2-yloxyindol-2-yl)phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc(-c2c(N)c3ccc(Oc4ccccn4)cc3n2C2CCC2)cc1
InChIInChI=1S/C27H29N5O2/c1-17(2)30-27(33)31-19-11-9-18(10-12-19)26-25(28)22-14-13-21(34-24-8-3-4-15-29-24)16-23(22)32(26)20-6-5-7-20/h3-4,8-17,20H,5-7,28H2,1-2H3,(H2,30,31,33)
InChIKeyPWZMMCNEDXPTMZ-UHFFFAOYSA-N
XLogP6.33
TPSA94.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(3-amino-1-cyclobutyl-6-pyrimidin-4-yloxyindol-2-yl)phenyl]-3-propan-2-ylurea
CID 70825924
[(2R)-1,1,1-trifluoropropan-2-yl] N-[4-(3-amino-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate
CID 70825751
1-cyclopropylethyl N-[4-[3-amino-1-cyclobutyl-6-(1-methylimidazol-2-yl)oxyindol-2-yl]phenyl]carbamate
CID 70826176
propan-2-yl N-[4-[3-amino-6-(2-amino-2-oxoethoxy)-1-cyclobutylindol-2-yl]phenyl]carbamate
CID 70825527
1-[4-(3-amino-1-cyclopentyl-6-ethoxyindol-2-yl)phenyl]-3-cyclopentylurea
CID 70844229
1-[4-[3-amino-1-(cyclopropylmethyl)-6-(1-methylimidazol-2-yl)oxyindol-2-yl]phenyl]-3-propan-2-ylurea
CID 70825538
1-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclobutylurea
CID 71177339
[(1R)-1-phenylethyl] N-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate
CID 71177365
propan-2-yl N-[4-[3-amino-1-cyclobutyl-6-(1,3-thiazol-2-ylmethoxy)indol-2-yl]phenyl]carbamate
CID 70844642
[(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate
CID 70859026
1-methoxypropan-2-yl N-[4-(3-amino-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]carbamate
CID 70844556
[(2R)-1,1,1-trifluoropropan-2-yl] N-[5-(3-amino-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)-2-pyridinyl]carbamate
CID 70825835

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-1-cyclobutyl-6-pyridin-2-yloxyindol-2-yl)phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[4-(3-amino-1-cyclobutyl-6-pyridin-2-yloxyindol-2-yl)phenyl]-3-propan-2-ylurea (CID 70859170) is 1-[4-(3-amino-1-cyclobutyl-6-pyridin-2-yloxyindol-2-yl)phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[4-(3-amino-1-cyclobutyl-6-pyridin-2-yloxyindol-2-yl)phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[4-(3-amino-1-cyclobutyl-6-pyridin-2-yloxyindol-2-yl)phenyl]-3-propan-2-ylurea is CC(C)NC(=O)Nc1ccc(-c2c(N)c3ccc(Oc4ccccn4)cc3n2C2CCC2)cc1.
What is the InChIKey of 1-[4-(3-amino-1-cyclobutyl-6-pyridin-2-yloxyindol-2-yl)phenyl]-3-propan-2-ylurea?
The InChIKey is PWZMMCNEDXPTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-17(2)30-27(33)31-19-11-9-18(10-12-19)26-25(28)22-14-13-21(34-24-8-3-4-15-29-24)16-23(22)32(26)20-6-5-7-20/h3-4,8-17,20H,5-7,28H2,1-2H3,(H2,30,31,33).
What are the key properties of 1-[4-(3-amino-1-cyclobutyl-6-pyridin-2-yloxyindol-2-yl)phenyl]-3-propan-2-ylurea?
1-[4-(3-amino-1-cyclobutyl-6-pyridin-2-yloxyindol-2-yl)phenyl]-3-propan-2-ylurea has a molecular weight of 455.56 g/mol, XLogP of 6.33, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-amino-1-cyclobutyl-6-pyridin-2-yloxyindol-2-yl)phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 70859170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).