ethyl 2-[4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]anilino]acetate

C35H37Cl2FN4O4 — CID 146426314

IUPACethyl 2-[4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]anilino]acetate
SMILESCCOC(=O)CNc1ccc(N2CC[C@H]3[C@@H](C2=O)[C@H](C2(C)CC=CC(Cl)=C2F)[C@]2(C(=O)Nc4cc(Cl)ccc42)N3CC2CC2)cc1
InChIInChI=1S/C35H37Cl2FN4O4/c1-3-46-28(43)18-39-22-9-11-23(12-10-22)41-16-14-27-29(32(41)44)30(34(2)15-4-5-25(37)31(34)38)35(42(27)19-20-6-7-20)24-13-8-21(36)17-26(24)40-33(35)45/h4-5,8-13,17,20,27,29-30,39H,3,6-7,14-16,18-19H2,1-2H3,(H,40,45)/t27-,29+,30+,34?,35+/m0/s1
InChIKeyNPWQDQPTAOEPSZ-BPUXSTQKSA-N
MW667.61 g/mol
LogP6.61
Rot. Bonds8

About ethyl 2-[4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]anilino]acetate

ethyl 2-[4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]anilino]acetate (PubChem CID 146426314) has the molecular formula C35H37Cl2FN4O4 and a molecular weight of 667.61 g/mol. Its IUPAC name is ethyl 2-[4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]anilino]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]anilino]acetate
PubChem CID146426314
Molecular FormulaC35H37Cl2FN4O4
Molecular Weight667.61 g/mol
Exact Mass666.22
IUPAC Nameethyl 2-[4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]anilino]acetate
SMILESCCOC(=O)CNc1ccc(N2CC[C@H]3[C@@H](C2=O)[C@H](C2(C)CC=CC(Cl)=C2F)[C@]2(C(=O)Nc4cc(Cl)ccc42)N3CC2CC2)cc1
InChIInChI=1S/C35H37Cl2FN4O4/c1-3-46-28(43)18-39-22-9-11-23(12-10-22)41-16-14-27-29(32(41)44)30(34(2)15-4-5-25(37)31(34)38)35(42(27)19-20-6-7-20)24-13-8-21(36)17-26(24)40-33(35)45/h4-5,8-13,17,20,27,29-30,39H,3,6-7,14-16,18-19H2,1-2H3,(H,40,45)/t27-,29+,30+,34?,35+/m0/s1
InChIKeyNPWQDQPTAOEPSZ-BPUXSTQKSA-N
XLogP6.61
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.61
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]anilino]acetate 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 ethyl 2-[4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]anilino]acetate?
The IUPAC name of ethyl 2-[4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]anilino]acetate (CID 146426314) is ethyl 2-[4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]anilino]acetate.
What is the SMILES notation for ethyl 2-[4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]anilino]acetate?
The canonical SMILES for ethyl 2-[4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]anilino]acetate is CCOC(=O)CNc1ccc(N2CC[C@H]3[C@@H](C2=O)[C@H](C2(C)CC=CC(Cl)=C2F)[C@]2(C(=O)Nc4cc(Cl)ccc42)N3CC2CC2)cc1.
What is the InChIKey of ethyl 2-[4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]anilino]acetate?
The InChIKey is NPWQDQPTAOEPSZ-BPUXSTQKSA-N. The full InChI is InChI=1S/C35H37Cl2FN4O4/c1-3-46-28(43)18-39-22-9-11-23(12-10-22)41-16-14-27-29(32(41)44)30(34(2)15-4-5-25(37)31(34)38)35(42(27)19-20-6-7-20)24-13-8-21(36)17-26(24)40-33(35)45/h4-5,8-13,17,20,27,29-30,39H,3,6-7,14-16,18-19H2,1-2H3,(H,40,45)/t27-,29+,30+,34?,35+/m0/s1.
What are the key properties of ethyl 2-[4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]anilino]acetate?
ethyl 2-[4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]anilino]acetate has a molecular weight of 667.61 g/mol, XLogP of 6.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]anilino]acetate is sourced from PubChem (CID 146426314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).