(2'S,3R)-5-methoxy-2'-[3-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one

C30H31N5O3 — CID 56959687

IUPAC(2'S,3R)-5-methoxy-2'-[3-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCOc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(-c4ccc(N5CCN(C)CC5)c(OC)c4)n[nH]c3c1)C(=O)N2
InChIInChI=1S/C30H31N5O3/c1-34-10-12-35(13-11-34)26-9-5-19(15-27(26)38-3)28-21-7-4-18(14-25(21)32-33-28)23-17-30(23)22-16-20(37-2)6-8-24(22)31-29(30)36/h4-9,14-16,23H,10-13,17H2,1-3H3,(H,31,36)(H,32,33)/t23-,30-/m0/s1
InChIKeyDTAQBBZDYWQHGO-JHOBJCJYSA-N
MW509.61 g/mol
LogP4.38
Rot. Bonds5

About (2'S,3R)-5-methoxy-2'-[3-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one

(2'S,3R)-5-methoxy-2'-[3-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 56959687) has the molecular formula C30H31N5O3 and a molecular weight of 509.61 g/mol. Its IUPAC name is (2'S,3R)-5-methoxy-2'-[3-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name(2'S,3R)-5-methoxy-2'-[3-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID56959687
Molecular FormulaC30H31N5O3
Molecular Weight509.61 g/mol
Exact Mass509.24
IUPAC Name(2'S,3R)-5-methoxy-2'-[3-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCOc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(-c4ccc(N5CCN(C)CC5)c(OC)c4)n[nH]c3c1)C(=O)N2
InChIInChI=1S/C30H31N5O3/c1-34-10-12-35(13-11-34)26-9-5-19(15-27(26)38-3)28-21-7-4-18(14-25(21)32-33-28)23-17-30(23)22-16-20(37-2)6-8-24(22)31-29(30)36/h4-9,14-16,23H,10-13,17H2,1-3H3,(H,31,36)(H,32,33)/t23-,30-/m0/s1
InChIKeyDTAQBBZDYWQHGO-JHOBJCJYSA-N
XLogP4.38
TPSA82.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2'S,3R)-5-methoxy-2'-[3-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-5-methoxy-2'-[3-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The IUPAC name of (2'S,3R)-5-methoxy-2'-[3-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (CID 56959687) is (2'S,3R)-5-methoxy-2'-[3-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one.
What is the SMILES notation for (2'S,3R)-5-methoxy-2'-[3-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The canonical SMILES for (2'S,3R)-5-methoxy-2'-[3-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(-c4ccc(N5CCN(C)CC5)c(OC)c4)n[nH]c3c1)C(=O)N2.
What is the InChIKey of (2'S,3R)-5-methoxy-2'-[3-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is DTAQBBZDYWQHGO-JHOBJCJYSA-N. The full InChI is InChI=1S/C30H31N5O3/c1-34-10-12-35(13-11-34)26-9-5-19(15-27(26)38-3)28-21-7-4-18(14-25(21)32-33-28)23-17-30(23)22-16-20(37-2)6-8-24(22)31-29(30)36/h4-9,14-16,23H,10-13,17H2,1-3H3,(H,31,36)(H,32,33)/t23-,30-/m0/s1.
What are the key properties of (2'S,3R)-5-methoxy-2'-[3-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
(2'S,3R)-5-methoxy-2'-[3-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 509.61 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-5-methoxy-2'-[3-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 56959687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).