(1R,2S)-2-[3-[(E)-2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5'-methoxy-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one

C34H36N4O3 — CID 56959987

IUPAC(1R,2S)-2-[3-[(E)-2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5'-methoxy-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one
SMILESCOc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5C[C@@H](C)O[C@@H](C)C5)cc4)n[nH]c3c1)C(=O)N2C
InChIInChI=1S/C34H36N4O3/c1-21-18-38(19-22(2)41-21)20-24-7-5-23(6-8-24)9-13-30-27-12-10-25(15-31(27)36-35-30)29-17-34(29)28-16-26(40-4)11-14-32(28)37(3)33(34)39/h5-16,21-22,29H,17-20H2,1-4H3,(H,35,36)/b13-9+/t21-,22+,29-,34-/m0/s1
InChIKeyUYYCHKFCCDPBMQ-AFYCESQPSA-N
MW548.69 g/mol
LogP5.75
Rot. Bonds6

About (1R,2S)-2-[3-[(E)-2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5'-methoxy-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one

(1R,2S)-2-[3-[(E)-2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5'-methoxy-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one (PubChem CID 56959987) has the molecular formula C34H36N4O3 and a molecular weight of 548.69 g/mol. Its IUPAC name is (1R,2S)-2-[3-[(E)-2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5'-methoxy-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one.

Molecular Properties

Compound Name(1R,2S)-2-[3-[(E)-2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5'-methoxy-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one
PubChem CID56959987
Molecular FormulaC34H36N4O3
Molecular Weight548.69 g/mol
Exact Mass548.28
IUPAC Name(1R,2S)-2-[3-[(E)-2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5'-methoxy-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one
SMILESCOc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5C[C@@H](C)O[C@@H](C)C5)cc4)n[nH]c3c1)C(=O)N2C
InChIInChI=1S/C34H36N4O3/c1-21-18-38(19-22(2)41-21)20-24-7-5-23(6-8-24)9-13-30-27-12-10-25(15-31(27)36-35-30)29-17-34(29)28-16-26(40-4)11-14-32(28)37(3)33(34)39/h5-16,21-22,29H,17-20H2,1-4H3,(H,35,36)/b13-9+/t21-,22+,29-,34-/m0/s1
InChIKeyUYYCHKFCCDPBMQ-AFYCESQPSA-N
XLogP5.75
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.69
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,2S)-2-[3-[(E)-2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5'-methoxy-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-[3-[(E)-2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5'-methoxy-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one?
The IUPAC name of (1R,2S)-2-[3-[(E)-2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5'-methoxy-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one (CID 56959987) is (1R,2S)-2-[3-[(E)-2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5'-methoxy-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one.
What is the SMILES notation for (1R,2S)-2-[3-[(E)-2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5'-methoxy-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one?
The canonical SMILES for (1R,2S)-2-[3-[(E)-2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5'-methoxy-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one is COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5C[C@@H](C)O[C@@H](C)C5)cc4)n[nH]c3c1)C(=O)N2C.
What is the InChIKey of (1R,2S)-2-[3-[(E)-2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5'-methoxy-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one?
The InChIKey is UYYCHKFCCDPBMQ-AFYCESQPSA-N. The full InChI is InChI=1S/C34H36N4O3/c1-21-18-38(19-22(2)41-21)20-24-7-5-23(6-8-24)9-13-30-27-12-10-25(15-31(27)36-35-30)29-17-34(29)28-16-26(40-4)11-14-32(28)37(3)33(34)39/h5-16,21-22,29H,17-20H2,1-4H3,(H,35,36)/b13-9+/t21-,22+,29-,34-/m0/s1.
What are the key properties of (1R,2S)-2-[3-[(E)-2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5'-methoxy-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one?
(1R,2S)-2-[3-[(E)-2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5'-methoxy-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one has a molecular weight of 548.69 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-[3-[(E)-2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5'-methoxy-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one is sourced from PubChem (CID 56959987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).