4-(4-cyclopropylphenoxy)-1-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-2H-pyrrol-5-one

C27H30N4O3 — CID 118284411

IUPAC4-(4-cyclopropylphenoxy)-1-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-2H-pyrrol-5-one
SMILESO=C1C(Oc2ccc(C3CC3)cc2)=CCN1c1ccc2c(cnn2CCN2CCC[C@H]2CO)c1
InChIInChI=1S/C27H30N4O3/c32-18-23-2-1-12-29(23)14-15-31-25-10-7-22(16-21(25)17-28-31)30-13-11-26(27(30)33)34-24-8-5-20(6-9-24)19-3-4-19/h5-11,16-17,19,23,32H,1-4,12-15,18H2/t23-/m0/s1
InChIKeyMVLNSDZGERPSMT-QHCPKHFHSA-N
MW458.56 g/mol
LogP3.68
Rot. Bonds8

About 4-(4-cyclopropylphenoxy)-1-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-2H-pyrrol-5-one

4-(4-cyclopropylphenoxy)-1-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-2H-pyrrol-5-one (PubChem CID 118284411) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 4-(4-cyclopropylphenoxy)-1-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-(4-cyclopropylphenoxy)-1-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-2H-pyrrol-5-one
PubChem CID118284411
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name4-(4-cyclopropylphenoxy)-1-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-2H-pyrrol-5-one
SMILESO=C1C(Oc2ccc(C3CC3)cc2)=CCN1c1ccc2c(cnn2CCN2CCC[C@H]2CO)c1
InChIInChI=1S/C27H30N4O3/c32-18-23-2-1-12-29(23)14-15-31-25-10-7-22(16-21(25)17-28-31)30-13-11-26(27(30)33)34-24-8-5-20(6-9-24)19-3-4-19/h5-11,16-17,19,23,32H,1-4,12-15,18H2/t23-/m0/s1
InChIKeyMVLNSDZGERPSMT-QHCPKHFHSA-N
XLogP3.68
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopropylphenoxy)-1-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-2H-pyrrol-5-one?
The IUPAC name of 4-(4-cyclopropylphenoxy)-1-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-2H-pyrrol-5-one (CID 118284411) is 4-(4-cyclopropylphenoxy)-1-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-2H-pyrrol-5-one.
What is the SMILES notation for 4-(4-cyclopropylphenoxy)-1-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-2H-pyrrol-5-one?
The canonical SMILES for 4-(4-cyclopropylphenoxy)-1-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-2H-pyrrol-5-one is O=C1C(Oc2ccc(C3CC3)cc2)=CCN1c1ccc2c(cnn2CCN2CCC[C@H]2CO)c1.
What is the InChIKey of 4-(4-cyclopropylphenoxy)-1-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-2H-pyrrol-5-one?
The InChIKey is MVLNSDZGERPSMT-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H30N4O3/c32-18-23-2-1-12-29(23)14-15-31-25-10-7-22(16-21(25)17-28-31)30-13-11-26(27(30)33)34-24-8-5-20(6-9-24)19-3-4-19/h5-11,16-17,19,23,32H,1-4,12-15,18H2/t23-/m0/s1.
What are the key properties of 4-(4-cyclopropylphenoxy)-1-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-2H-pyrrol-5-one?
4-(4-cyclopropylphenoxy)-1-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-2H-pyrrol-5-one has a molecular weight of 458.56 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopropylphenoxy)-1-[1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-2H-pyrrol-5-one is sourced from PubChem (CID 118284411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).