TGF-|A1/Smad3-IN-1

Name: TGF-|A1/Smad3-IN-1 — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₃₀H₃₄N₄O₆S — CID 171391929

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACethanesulfonic acid;methyl 2-hydroxy-3-[N-[4-(4-methylpiperazin-1-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate

SMILESCCS(=O)(=O)O.COC(=O)c1ccc2c(/C(=N/c3ccc(N4CCN(C)CC4)cc3)c3ccccc3)c(O)[nH]c2c1

InChIInChI=1S/C28H28N4O3.C2H6O3S/c1-31-14-16-32(17-15-31)22-11-9-21(10-12-22)29-26(19-6-4-3-5-7-19)25-23-13-8-20(28(34)35-2)18-24(23)30-27(25)33;1-2-6(3,4)5/h3-13,18,30,33H,14-17H2,1-2H3;2H2,1H3,(H,3,4,5)/b29-26+;

InChIKeyWXDMCDZYYMOWDT-XWNIEBHWSA-N

MW578.69 g/mol

LogP4.48

Rot. Bonds6

About TGF-|A1/Smad3-IN-1

TGF-|A1/Smad3-IN-1 (PubChem CID 171391929) has the molecular formula C₃₀H₃₄N₄O₆S and a molecular weight of 578.69 g/mol. Its IUPAC name is ethanesulfonic acid;methyl 2-hydroxy-3-[N-[4-(4-methylpiperazin-1-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate.

Molecular Properties

Compound Name	TGF-\|A1/Smad3-IN-1
PubChem CID	171391929
Molecular Formula	C₃₀H₃₄N₄O₆S
Molecular Weight	578.69 g/mol
Exact Mass	578.22
IUPAC Name	ethanesulfonic acid;methyl 2-hydroxy-3-[N-[4-(4-methylpiperazin-1-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
SMILES	CCS(=O)(=O)O.COC(=O)c1ccc2c(/C(=N/c3ccc(N4CCN(C)CC4)cc3)c3ccccc3)c(O)[nH]c2c1
InChI	InChI=1S/C28H28N4O3.C2H6O3S/c1-31-14-16-32(17-15-31)22-11-9-21(10-12-22)29-26(19-6-4-3-5-7-19)25-23-13-8-20(28(34)35-2)18-24(23)30-27(25)33;1-2-6(3,4)5/h3-13,18,30,33H,14-17H2,1-2H3;2H2,1H3,(H,3,4,5)/b29-26+;
InChIKey	WXDMCDZYYMOWDT-XWNIEBHWSA-N
XLogP	4.48
TPSA	135.53 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.69
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of TGF-|A1/Smad3-IN-1?

The IUPAC name of TGF-|A1/Smad3-IN-1 (CID 171391929) is ethanesulfonic acid;methyl 2-hydroxy-3-[N-[4-(4-methylpiperazin-1-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate.

What is the SMILES notation for TGF-|A1/Smad3-IN-1?

The canonical SMILES for TGF-|A1/Smad3-IN-1 is CCS(=O)(=O)O.COC(=O)c1ccc2c(/C(=N/c3ccc(N4CCN(C)CC4)cc3)c3ccccc3)c(O)[nH]c2c1.

What is the InChIKey of TGF-|A1/Smad3-IN-1?

The InChIKey is WXDMCDZYYMOWDT-XWNIEBHWSA-N. The full InChI is InChI=1S/C28H28N4O3.C2H6O3S/c1-31-14-16-32(17-15-31)22-11-9-21(10-12-22)29-26(19-6-4-3-5-7-19)25-23-13-8-20(28(34)35-2)18-24(23)30-27(25)33;1-2-6(3,4)5/h3-13,18,30,33H,14-17H2,1-2H3;2H2,1H3,(H,3,4,5)/b29-26+;.

What are the key properties of TGF-|A1/Smad3-IN-1?

TGF-|A1/Smad3-IN-1 has a molecular weight of 578.69 g/mol, XLogP of 4.48, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for TGF-|A1/Smad3-IN-1 is sourced from PubChem (CID 171391929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 171391929 — identifiers, structure, computed properties (public domain)

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