(2'S,3R)-2'-[3-[(3-ethoxy-5-ethylsulfonyl-2-pyridinyl)amino]-1H-indazol-4-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one

C27H27N5O5S — CID 170651556

IUPAC(2'S,3R)-2'-[3-[(3-ethoxy-5-ethylsulfonyl-2-pyridinyl)amino]-1H-indazol-4-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCCOc1cc(S(=O)(=O)CC)cnc1Nc1n[nH]c2cccc([C@@H]3C[C@@]34C(=O)Nc3ccc(OC)cc34)c12
InChIInChI=1S/C27H27N5O5S/c1-4-37-22-12-16(38(34,35)5-2)14-28-24(22)30-25-23-17(7-6-8-21(23)31-32-25)19-13-27(19)18-11-15(36-3)9-10-20(18)29-26(27)33/h6-12,14,19H,4-5,13H2,1-3H3,(H,29,33)(H2,28,30,31,32)/t19-,27-/m0/s1
InChIKeyKDVCCZNWGZYNBL-PPHZAIPVSA-N
MW533.61 g/mol
LogP4.28
Rot. Bonds8

About (2'S,3R)-2'-[3-[(3-ethoxy-5-ethylsulfonyl-2-pyridinyl)amino]-1H-indazol-4-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one

(2'S,3R)-2'-[3-[(3-ethoxy-5-ethylsulfonyl-2-pyridinyl)amino]-1H-indazol-4-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 170651556) has the molecular formula C27H27N5O5S and a molecular weight of 533.61 g/mol. Its IUPAC name is (2'S,3R)-2'-[3-[(3-ethoxy-5-ethylsulfonyl-2-pyridinyl)amino]-1H-indazol-4-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name(2'S,3R)-2'-[3-[(3-ethoxy-5-ethylsulfonyl-2-pyridinyl)amino]-1H-indazol-4-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID170651556
Molecular FormulaC27H27N5O5S
Molecular Weight533.61 g/mol
Exact Mass533.17
IUPAC Name(2'S,3R)-2'-[3-[(3-ethoxy-5-ethylsulfonyl-2-pyridinyl)amino]-1H-indazol-4-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCCOc1cc(S(=O)(=O)CC)cnc1Nc1n[nH]c2cccc([C@@H]3C[C@@]34C(=O)Nc3ccc(OC)cc34)c12
InChIInChI=1S/C27H27N5O5S/c1-4-37-22-12-16(38(34,35)5-2)14-28-24(22)30-25-23-17(7-6-8-21(23)31-32-25)19-13-27(19)18-11-15(36-3)9-10-20(18)29-26(27)33/h6-12,14,19H,4-5,13H2,1-3H3,(H,29,33)(H2,28,30,31,32)/t19-,27-/m0/s1
InChIKeyKDVCCZNWGZYNBL-PPHZAIPVSA-N
XLogP4.28
TPSA135.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.61
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-2'-[3-[(3-ethoxy-5-ethylsulfonyl-2-pyridinyl)amino]-1H-indazol-4-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one?
The IUPAC name of (2'S,3R)-2'-[3-[(3-ethoxy-5-ethylsulfonyl-2-pyridinyl)amino]-1H-indazol-4-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one (CID 170651556) is (2'S,3R)-2'-[3-[(3-ethoxy-5-ethylsulfonyl-2-pyridinyl)amino]-1H-indazol-4-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one.
What is the SMILES notation for (2'S,3R)-2'-[3-[(3-ethoxy-5-ethylsulfonyl-2-pyridinyl)amino]-1H-indazol-4-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one?
The canonical SMILES for (2'S,3R)-2'-[3-[(3-ethoxy-5-ethylsulfonyl-2-pyridinyl)amino]-1H-indazol-4-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one is CCOc1cc(S(=O)(=O)CC)cnc1Nc1n[nH]c2cccc([C@@H]3C[C@@]34C(=O)Nc3ccc(OC)cc34)c12.
What is the InChIKey of (2'S,3R)-2'-[3-[(3-ethoxy-5-ethylsulfonyl-2-pyridinyl)amino]-1H-indazol-4-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is KDVCCZNWGZYNBL-PPHZAIPVSA-N. The full InChI is InChI=1S/C27H27N5O5S/c1-4-37-22-12-16(38(34,35)5-2)14-28-24(22)30-25-23-17(7-6-8-21(23)31-32-25)19-13-27(19)18-11-15(36-3)9-10-20(18)29-26(27)33/h6-12,14,19H,4-5,13H2,1-3H3,(H,29,33)(H2,28,30,31,32)/t19-,27-/m0/s1.
What are the key properties of (2'S,3R)-2'-[3-[(3-ethoxy-5-ethylsulfonyl-2-pyridinyl)amino]-1H-indazol-4-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one?
(2'S,3R)-2'-[3-[(3-ethoxy-5-ethylsulfonyl-2-pyridinyl)amino]-1H-indazol-4-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 533.61 g/mol, XLogP of 4.28, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-2'-[3-[(3-ethoxy-5-ethylsulfonyl-2-pyridinyl)amino]-1H-indazol-4-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 170651556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).